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sverhoeven/generate_haddock3_catalog.py

Created January 14, 2022 14:14
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generate_haddock3_catalog.py
"""
Requires haddock3, fcc and pyyaml
```shell
python3 util/generate_haddock3_catalog.py > haddock3_catalog.yml
```
"""
import argparse
import importlib
import sys
from yaml import dump
from haddock.modules import modules_category
from haddock.gear.config_reader import read_config
def argparser_builder():
parser = argparse.ArgumentParser()
parser.add_argument('out', type=argparse.FileType('w', encoding='UTF-8'), default='-')
return parser
def defaults2schema(defaults):
properties = {}
for k, v in defaults.items():
if isinstance(v, bool):
properties[k] = {
"type": "boolean",
"description": "TODO",
"default": v
}
elif isinstance(v, float) or isinstance(v, int):
properties[k] = {
"type": "number",
"default": v
# TODO add range
}
elif isinstance(v, str):
properties[k] = {
"type": "string",
# TODO could be path to file which needs `format: data-url`
"default": v
}
elif isinstance(v, list):
properties[k] = {
"type": "array",
"items": defaults2schema({'a': v[0]})['properties']['a']
}
elif isinstance(v, dict):
properties[k] = defaults2schema(v)
else:
raise ValueError(f"Don't know what to do with {v}")
# properties['description'] = "TODO"
return {
"type": "object",
"properties": properties,
"required": [] # TODO mark required props
}
def process_module(module_name, category):
package = f'haddock.modules.{category}.{module_name}'
module = importlib.import_module(package)
cls = module.HaddockModule
defaults = read_config(module.DEFAULT_CONFIG)
return {
"id": module_name,
"category": category,
"label": module.__doc__,
"description": cls.__doc__,
"schema": defaults2schema(defaults),
"uiSchema": {},
"tomSchema": {},
}
def main(argv=sys.argv[1:]):
argparser = argparser_builder()
args = argparser.parse_args(argv)
broken_modules = {'clustfcc', 'topocg'}
catalog = {
"categories": list(set([c for c in modules_category.values()])),
"nodes": [process_module(module, category) for module, category in modules_category.items() if module not in broken_modules],
"templates": {}
}
dump(catalog, args.out)
if __name__ == '__main__':
sys.exit(main())
Raw
haddock3_catalog.yml
categories:
- sampling
- analysis
- refinement
- topology
- scoring
nodes:
- category: analysis
description: HADDOCK3 module to select top cluster/model.
id: seletop
label: HADDOCK3 module to select a top cluster/model.
schema:
properties:
select:
default: 400
type: number
required: []
type: object
tomSchema: {}
uiSchema: {}
- category: analysis
description: Haddock Module for 'seletopclusts'.
id: seletopclusts
label: HADDOCK3 module to select a top cluster/model.
schema:
properties:
top_cluster:
items:
default: 1
type: number
type: array
top_models:
default: 4
type: number
required: []
type: object
tomSchema: {}
uiSchema: {}
- category: analysis
description: HADDOCK3 module to calculate the CAPRI metrics.
id: caprieval
label: Calculate CAPRI metrics.
schema:
properties:
alignment_method:
default: sequence
type: string
dockq:
default: true
description: TODO
type: boolean
fnat:
default: true
description: TODO
type: boolean
fnat_cutoff:
default: 5.0
type: number
ilrmsd:
default: true
description: TODO
type: boolean
irmsd:
default: true
description: TODO
type: boolean
irmsd_cutoff:
default: 10.0
type: number
ligand_chain:
default: B
type: string
lovoalign_exec:
default: ''
type: string
lrmsd:
default: true
description: TODO
type: boolean
lrmsd_cutoff:
default: 10.0
type: number
rank_ascending:
default: true
description: TODO
type: boolean
rankby:
default: score
type: string
receptor_chain:
default: A
type: string
reference_fname:
default: ''
type: string
sort_ascending:
default: true
description: TODO
type: boolean
sortby:
default: score
type: string
required: []
type: object
tomSchema: {}
uiSchema: {}
- category: sampling
description: HADDOCK3 gdock module.
id: gdock
label: HADDOCK3 gdock integration module.
schema:
properties:
ambig_fname:
default: ''
type: string
required: []
type: object
tomSchema: {}
uiSchema: {}
- category: sampling
description: HADDOCK3 module for rigid body sampling.
id: rigidbody
label: HADDOCK3 rigid-body docking module.
schema:
properties:
amb_cool1:
default: 10
type: number
amb_cool2:
default: 50
type: number
amb_cool3:
default: 50
type: number
amb_hot:
default: 10
type: number
ambig_fname:
default: ''
type: string
anastruc:
default: 200
type: number
asy_cool1:
default: 1.0
type: number
asy_cool2:
default: 0.1
type: number
asy_cool3:
default: 0.1
type: number
asy_hot:
default: 1.0
type: number
autohis:
default: true
description: TODO
type: boolean
c2sym_end1_1:
default: ''
type: string
c2sym_end1_10:
default: ''
type: string
c2sym_end1_2:
default: ''
type: string
c2sym_end1_3:
default: ''
type: string
c2sym_end1_4:
default: ''
type: string
c2sym_end1_5:
default: ''
type: string
c2sym_end1_6:
default: ''
type: string
c2sym_end1_7:
default: ''
type: string
c2sym_end1_8:
default: ''
type: string
c2sym_end1_9:
default: ''
type: string
c2sym_end2_1:
default: ''
type: string
c2sym_end2_10:
default: ''
type: string
c2sym_end2_2:
default: ''
type: string
c2sym_end2_3:
default: ''
type: string
c2sym_end2_4:
default: ''
type: string
c2sym_end2_5:
default: ''
type: string
c2sym_end2_6:
default: ''
type: string
c2sym_end2_7:
default: ''
type: string
c2sym_end2_8:
default: ''
type: string
c2sym_end2_9:
default: ''
type: string
c2sym_seg1_1:
default: ''
type: string
c2sym_seg1_10:
default: ''
type: string
c2sym_seg1_2:
default: ''
type: string
c2sym_seg1_3:
default: ''
type: string
c2sym_seg1_4:
default: ''
type: string
c2sym_seg1_5:
default: ''
type: string
c2sym_seg1_6:
default: ''
type: string
c2sym_seg1_7:
default: ''
type: string
c2sym_seg1_8:
default: ''
type: string
c2sym_seg1_9:
default: ''
type: string
c2sym_seg2_1:
default: ''
type: string
c2sym_seg2_10:
default: ''
type: string
c2sym_seg2_2:
default: ''
type: string
c2sym_seg2_3:
default: ''
type: string
c2sym_seg2_4:
default: ''
type: string
c2sym_seg2_5:
default: ''
type: string
c2sym_seg2_6:
default: ''
type: string
c2sym_seg2_7:
default: ''
type: string
c2sym_seg2_8:
default: ''
type: string
c2sym_seg2_9:
default: ''
type: string
c2sym_sta1_1:
default: ''
type: string
c2sym_sta1_10:
default: ''
type: string
c2sym_sta1_2:
default: ''
type: string
c2sym_sta1_3:
default: ''
type: string
c2sym_sta1_4:
default: ''
type: string
c2sym_sta1_5:
default: ''
type: string
c2sym_sta1_6:
default: ''
type: string
c2sym_sta1_7:
default: ''
type: string
c2sym_sta1_8:
default: ''
type: string
c2sym_sta1_9:
default: ''
type: string
c2sym_sta2_1:
default: ''
type: string
c2sym_sta2_10:
default: ''
type: string
c2sym_sta2_2:
default: ''
type: string
c2sym_sta2_3:
default: ''
type: string
c2sym_sta2_4:
default: ''
type: string
c2sym_sta2_5:
default: ''
type: string
c2sym_sta2_6:
default: ''
type: string
c2sym_sta2_7:
default: ''
type: string
c2sym_sta2_8:
default: ''
type: string
c2sym_sta2_9:
default: ''
type: string
c3sym_end1_1:
default: ''
type: string
c3sym_end1_2:
default: ''
type: string
c3sym_end2_1:
default: ''
type: string
c3sym_end2_2:
default: ''
type: string
c3sym_end3_1:
default: ''
type: string
c3sym_end3_2:
default: ''
type: string
c3sym_seg1_1:
default: ''
type: string
c3sym_seg1_2:
default: ''
type: string
c3sym_seg2_1:
default: ''
type: string
c3sym_seg2_2:
default: ''
type: string
c3sym_seg3_1:
default: ''
type: string
c3sym_seg3_2:
default: ''
type: string
c3sym_sta1_1:
default: ''
type: string
c3sym_sta1_2:
default: ''
type: string
c3sym_sta2_1:
default: ''
type: string
c3sym_sta2_2:
default: ''
type: string
c3sym_sta3_1:
default: ''
type: string
c3sym_sta3_2:
default: ''
type: string
c4sym_end1_1:
default: ''
type: string
c4sym_end1_2:
default: ''
type: string
c4sym_end2_1:
default: ''
type: string
c4sym_end2_2:
default: ''
type: string
c4sym_end3_1:
default: ''
type: string
c4sym_end3_2:
default: ''
type: string
c4sym_end4_1:
default: ''
type: string
c4sym_end4_2:
default: ''
type: string
c4sym_seg1_1:
default: ''
type: string
c4sym_seg1_2:
default: ''
type: string
c4sym_seg2_1:
default: ''
type: string
c4sym_seg2_2:
default: ''
type: string
c4sym_seg3_1:
default: ''
type: string
c4sym_seg3_2:
default: ''
type: string
c4sym_seg4_1:
default: ''
type: string
c4sym_seg4_2:
default: ''
type: string
c4sym_sta1_1:
default: ''
type: string
c4sym_sta1_2:
default: ''
type: string
c4sym_sta2_1:
default: ''
type: string
c4sym_sta2_2:
default: ''
type: string
c4sym_sta3_1:
default: ''
type: string
c4sym_sta3_2:
default: ''
type: string
c4sym_sta4_1:
default: ''
type: string
c4sym_sta4_2:
default: ''
type: string
c5sym_end1_1:
default: ''
type: string
c5sym_end1_2:
default: ''
type: string
c5sym_end2_1:
default: ''
type: string
c5sym_end2_2:
default: ''
type: string
c5sym_end3_1:
default: ''
type: string
c5sym_end3_2:
default: ''
type: string
c5sym_end4_1:
default: ''
type: string
c5sym_end4_2:
default: ''
type: string
c5sym_end5_1:
default: ''
type: string
c5sym_end5_2:
default: ''
type: string
c5sym_seg1_1:
default: ''
type: string
c5sym_seg1_2:
default: ''
type: string
c5sym_seg2_1:
default: ''
type: string
c5sym_seg2_2:
default: ''
type: string
c5sym_seg3_1:
default: ''
type: string
c5sym_seg3_2:
default: ''
type: string
c5sym_seg4_1:
default: ''
type: string
c5sym_seg4_2:
default: ''
type: string
c5sym_seg5_1:
default: ''
type: string
c5sym_seg5_2:
default: ''
type: string
c5sym_sta1_1:
default: ''
type: string
c5sym_sta1_2:
default: ''
type: string
c5sym_sta2_1:
default: ''
type: string
c5sym_sta2_2:
default: ''
type: string
c5sym_sta3_1:
default: ''
type: string
c5sym_sta3_2:
default: ''
type: string
c5sym_sta4_1:
default: ''
type: string
c5sym_sta4_2:
default: ''
type: string
c5sym_sta5_1:
default: ''
type: string
c5sym_sta5_2:
default: ''
type: string
c6sym_end1_1:
default: ''
type: string
c6sym_end2_1:
default: ''
type: string
c6sym_end3_1:
default: ''
type: string
c6sym_end4_1:
default: ''
type: string
c6sym_end5_1:
default: ''
type: string
c6sym_end6_1:
default: ''
type: string
c6sym_seg1_1:
default: ''
type: string
c6sym_seg2_1:
default: ''
type: string
c6sym_seg3_1:
default: ''
type: string
c6sym_seg4_1:
default: ''
type: string
c6sym_seg5_1:
default: ''
type: string
c6sym_seg6_1:
default: ''
type: string
c6sym_sta1_1:
default: ''
type: string
c6sym_sta2_1:
default: ''
type: string
c6sym_sta3_1:
default: ''
type: string
c6sym_sta4_1:
default: ''
type: string
c6sym_sta5_1:
default: ''
type: string
c6sym_sta6_1:
default: ''
type: string
cmrest:
default: false
description: TODO
type: boolean
cmtight:
default: false
description: TODO
type: boolean
cns_exe_9:
default: ''
type: string
crossdock:
default: true
description: TODO
type: boolean
dielec:
default: rdie
type: string
elecflag:
default: true
description: TODO
type: boolean
end_fle_10_1:
default: ''
type: string
end_fle_10_2:
default: ''
type: string
end_fle_10_3:
default: ''
type: string
end_fle_10_4:
default: ''
type: string
end_fle_10_5:
default: ''
type: string
end_fle_11_1:
default: ''
type: string
end_fle_11_2:
default: ''
type: string
end_fle_11_3:
default: ''
type: string
end_fle_11_4:
default: ''
type: string
end_fle_11_5:
default: ''
type: string
end_fle_12_1:
default: ''
type: string
end_fle_12_2:
default: ''
type: string
end_fle_12_3:
default: ''
type: string
end_fle_12_4:
default: ''
type: string
end_fle_12_5:
default: ''
type: string
end_fle_13_1:
default: ''
type: string
end_fle_13_2:
default: ''
type: string
end_fle_13_3:
default: ''
type: string
end_fle_13_4:
default: ''
type: string
end_fle_13_5:
default: ''
type: string
end_fle_14_1:
default: ''
type: string
end_fle_14_2:
default: ''
type: string
end_fle_14_3:
default: ''
type: string
end_fle_14_4:
default: ''
type: string
end_fle_14_5:
default: ''
type: string
end_fle_15_1:
default: ''
type: string
end_fle_15_2:
default: ''
type: string
end_fle_15_3:
default: ''
type: string
end_fle_15_4:
default: ''
type: string
end_fle_15_5:
default: ''
type: string
end_fle_16_1:
default: ''
type: string
end_fle_16_2:
default: ''
type: string
end_fle_16_3:
default: ''
type: string
end_fle_16_4:
default: ''
type: string
end_fle_16_5:
default: ''
type: string
end_fle_17_1:
default: ''
type: string
end_fle_17_2:
default: ''
type: string
end_fle_17_3:
default: ''
type: string
end_fle_17_4:
default: ''
type: string
end_fle_17_5:
default: ''
type: string
end_fle_18_1:
default: ''
type: string
end_fle_18_2:
default: ''
type: string
end_fle_18_3:
default: ''
type: string
end_fle_18_4:
default: ''
type: string
end_fle_18_5:
default: ''
type: string
end_fle_19_1:
default: ''
type: string
end_fle_19_2:
default: ''
type: string
end_fle_19_3:
default: ''
type: string
end_fle_19_4:
default: ''
type: string
end_fle_19_5:
default: ''
type: string
end_fle_1_1:
default: ''
type: string
end_fle_1_2:
default: ''
type: string
end_fle_1_3:
default: ''
type: string
end_fle_1_4:
default: ''
type: string
end_fle_1_5:
default: ''
type: string
end_fle_20_1:
default: ''
type: string
end_fle_20_2:
default: ''
type: string
end_fle_20_3:
default: ''
type: string
end_fle_20_4:
default: ''
type: string
end_fle_20_5:
default: ''
type: string
end_fle_2_1:
default: ''
type: string
end_fle_2_2:
default: ''
type: string
end_fle_2_3:
default: ''
type: string
end_fle_2_4:
default: ''
type: string
end_fle_2_5:
default: ''
type: string
end_fle_3_1:
default: ''
type: string
end_fle_3_2:
default: ''
type: string
end_fle_3_3:
default: ''
type: string
end_fle_3_4:
default: ''
type: string
end_fle_3_5:
default: ''
type: string
end_fle_4_1:
default: ''
type: string
end_fle_4_2:
default: ''
type: string
end_fle_4_3:
default: ''
type: string
end_fle_4_4:
default: ''
type: string
end_fle_4_5:
default: ''
type: string
end_fle_5_1:
default: ''
type: string
end_fle_5_2:
default: ''
type: string
end_fle_5_3:
default: ''
type: string
end_fle_5_4:
default: ''
type: string
end_fle_5_5:
default: ''
type: string
end_fle_6_1:
default: ''
type: string
end_fle_6_2:
default: ''
type: string
end_fle_6_3:
default: ''
type: string
end_fle_6_4:
default: ''
type: string
end_fle_6_5:
default: ''
type: string
end_fle_7_1:
default: ''
type: string
end_fle_7_2:
default: ''
type: string
end_fle_7_3:
default: ''
type: string
end_fle_7_4:
default: ''
type: string
end_fle_7_5:
default: ''
type: string
end_fle_8_1:
default: ''
type: string
end_fle_8_2:
default: ''
type: string
end_fle_8_3:
default: ''
type: string
end_fle_8_4:
default: ''
type: string
end_fle_8_5:
default: ''
type: string
end_fle_9_1:
default: ''
type: string
end_fle_9_2:
default: ''
type: string
end_fle_9_3:
default: ''
type: string
end_fle_9_4:
default: ''
type: string
end_fle_9_5:
default: ''
type: string
end_seg_1:
default: ''
type: string
end_seg_10:
default: ''
type: string
end_seg_10_1:
default: ''
type: string
end_seg_10_10:
default: ''
type: string
end_seg_10_2:
default: ''
type: string
end_seg_10_3:
default: ''
type: string
end_seg_10_4:
default: ''
type: string
end_seg_10_5:
default: ''
type: string
end_seg_10_6:
default: ''
type: string
end_seg_10_7:
default: ''
type: string
end_seg_10_8:
default: ''
type: string
end_seg_10_9:
default: ''
type: string
end_seg_11_1:
default: ''
type: string
end_seg_11_10:
default: ''
type: string
end_seg_11_2:
default: ''
type: string
end_seg_11_3:
default: ''
type: string
end_seg_11_4:
default: ''
type: string
end_seg_11_5:
default: ''
type: string
end_seg_11_6:
default: ''
type: string
end_seg_11_7:
default: ''
type: string
end_seg_11_8:
default: ''
type: string
end_seg_11_9:
default: ''
type: string
end_seg_12_1:
default: ''
type: string
end_seg_12_10:
default: ''
type: string
end_seg_12_2:
default: ''
type: string
end_seg_12_3:
default: ''
type: string
end_seg_12_4:
default: ''
type: string
end_seg_12_5:
default: ''
type: string
end_seg_12_6:
default: ''
type: string
end_seg_12_7:
default: ''
type: string
end_seg_12_8:
default: ''
type: string
end_seg_12_9:
default: ''
type: string
end_seg_13_1:
default: ''
type: string
end_seg_13_10:
default: ''
type: string
end_seg_13_2:
default: ''
type: string
end_seg_13_3:
default: ''
type: string
end_seg_13_4:
default: ''
type: string
end_seg_13_5:
default: ''
type: string
end_seg_13_6:
default: ''
type: string
end_seg_13_7:
default: ''
type: string
end_seg_13_8:
default: ''
type: string
end_seg_13_9:
default: ''
type: string
end_seg_14_1:
default: ''
type: string
end_seg_14_10:
default: ''
type: string
end_seg_14_2:
default: ''
type: string
end_seg_14_3:
default: ''
type: string
end_seg_14_4:
default: ''
type: string
end_seg_14_5:
default: ''
type: string
end_seg_14_6:
default: ''
type: string
end_seg_14_7:
default: ''
type: string
end_seg_14_8:
default: ''
type: string
end_seg_14_9:
default: ''
type: string
end_seg_15_1:
default: ''
type: string
end_seg_15_10:
default: ''
type: string
end_seg_15_2:
default: ''
type: string
end_seg_15_3:
default: ''
type: string
end_seg_15_4:
default: ''
type: string
end_seg_15_5:
default: ''
type: string
end_seg_15_6:
default: ''
type: string
end_seg_15_7:
default: ''
type: string
end_seg_15_8:
default: ''
type: string
end_seg_15_9:
default: ''
type: string
end_seg_16_1:
default: ''
type: string
end_seg_16_10:
default: ''
type: string
end_seg_16_2:
default: ''
type: string
end_seg_16_3:
default: ''
type: string
end_seg_16_4:
default: ''
type: string
end_seg_16_5:
default: ''
type: string
end_seg_16_6:
default: ''
type: string
end_seg_16_7:
default: ''
type: string
end_seg_16_8:
default: ''
type: string
end_seg_16_9:
default: ''
type: string
end_seg_17_1:
default: ''
type: string
end_seg_17_10:
default: ''
type: string
end_seg_17_2:
default: ''
type: string
end_seg_17_3:
default: ''
type: string
end_seg_17_4:
default: ''
type: string
end_seg_17_5:
default: ''
type: string
end_seg_17_6:
default: ''
type: string
end_seg_17_7:
default: ''
type: string
end_seg_17_8:
default: ''
type: string
end_seg_17_9:
default: ''
type: string
end_seg_18_1:
default: ''
type: string
end_seg_18_10:
default: ''
type: string
end_seg_18_2:
default: ''
type: string
end_seg_18_3:
default: ''
type: string
end_seg_18_4:
default: ''
type: string
end_seg_18_5:
default: ''
type: string
end_seg_18_6:
default: ''
type: string
end_seg_18_7:
default: ''
type: string
end_seg_18_8:
default: ''
type: string
end_seg_18_9:
default: ''
type: string
end_seg_19_1:
default: ''
type: string
end_seg_19_10:
default: ''
type: string
end_seg_19_2:
default: ''
type: string
end_seg_19_3:
default: ''
type: string
end_seg_19_4:
default: ''
type: string
end_seg_19_5:
default: ''
type: string
end_seg_19_6:
default: ''
type: string
end_seg_19_7:
default: ''
type: string
end_seg_19_8:
default: ''
type: string
end_seg_19_9:
default: ''
type: string
end_seg_1_1:
default: ''
type: string
end_seg_1_10:
default: ''
type: string
end_seg_1_2:
default: ''
type: string
end_seg_1_3:
default: ''
type: string
end_seg_1_4:
default: ''
type: string
end_seg_1_5:
default: ''
type: string
end_seg_1_6:
default: ''
type: string
end_seg_1_7:
default: ''
type: string
end_seg_1_8:
default: ''
type: string
end_seg_1_9:
default: ''
type: string
end_seg_2:
default: ''
type: string
end_seg_20_1:
default: ''
type: string
end_seg_20_10:
default: ''
type: string
end_seg_20_2:
default: ''
type: string
end_seg_20_3:
default: ''
type: string
end_seg_20_4:
default: ''
type: string
end_seg_20_5:
default: ''
type: string
end_seg_20_6:
default: ''
type: string
end_seg_20_7:
default: ''
type: string
end_seg_20_8:
default: ''
type: string
end_seg_20_9:
default: ''
type: string
end_seg_2_1:
default: ''
type: string
end_seg_2_10:
default: ''
type: string
end_seg_2_2:
default: ''
type: string
end_seg_2_3:
default: ''
type: string
end_seg_2_4:
default: ''
type: string
end_seg_2_5:
default: ''
type: string
end_seg_2_6:
default: ''
type: string
end_seg_2_7:
default: ''
type: string
end_seg_2_8:
default: ''
type: string
end_seg_2_9:
default: ''
type: string
end_seg_3:
default: ''
type: string
end_seg_3_1:
default: ''
type: string
end_seg_3_10:
default: ''
type: string
end_seg_3_2:
default: ''
type: string
end_seg_3_3:
default: ''
type: string
end_seg_3_4:
default: ''
type: string
end_seg_3_5:
default: ''
type: string
end_seg_3_6:
default: ''
type: string
end_seg_3_7:
default: ''
type: string
end_seg_3_8:
default: ''
type: string
end_seg_3_9:
default: ''
type: string
end_seg_4:
default: ''
type: string
end_seg_4_1:
default: ''
type: string
end_seg_4_10:
default: ''
type: string
end_seg_4_2:
default: ''
type: string
end_seg_4_3:
default: ''
type: string
end_seg_4_4:
default: ''
type: string
end_seg_4_5:
default: ''
type: string
end_seg_4_6:
default: ''
type: string
end_seg_4_7:
default: ''
type: string
end_seg_4_8:
default: ''
type: string
end_seg_4_9:
default: ''
type: string
end_seg_5:
default: ''
type: string
end_seg_5_1:
default: ''
type: string
end_seg_5_10:
default: ''
type: string
end_seg_5_2:
default: ''
type: string
end_seg_5_3:
default: ''
type: string
end_seg_5_4:
default: ''
type: string
end_seg_5_5:
default: ''
type: string
end_seg_5_6:
default: ''
type: string
end_seg_5_7:
default: ''
type: string
end_seg_5_8:
default: ''
type: string
end_seg_5_9:
default: ''
type: string
end_seg_6:
default: ''
type: string
end_seg_7:
default: ''
type: string
end_seg_7_1:
default: ''
type: string
end_seg_7_10:
default: ''
type: string
end_seg_7_2:
default: ''
type: string
end_seg_7_3:
default: ''
type: string
end_seg_7_4:
default: ''
type: string
end_seg_7_5:
default: ''
type: string
end_seg_7_6:
default: ''
type: string
end_seg_7_7:
default: ''
type: string
end_seg_7_8:
default: ''
type: string
end_seg_7_9:
default: ''
type: string
end_seg_8:
default: ''
type: string
end_seg_8_1:
default: ''
type: string
end_seg_8_10:
default: ''
type: string
end_seg_8_2:
default: ''
type: string
end_seg_8_3:
default: ''
type: string
end_seg_8_4:
default: ''
type: string
end_seg_8_5:
default: ''
type: string
end_seg_8_6:
default: ''
type: string
end_seg_8_7:
default: ''
type: string
end_seg_8_8:
default: ''
type: string
end_seg_8_9:
default: ''
type: string
end_seg_9:
default: ''
type: string
end_seg_9_1:
default: ''
type: string
end_seg_9_10:
default: ''
type: string
end_seg_9_2:
default: ''
type: string
end_seg_9_3:
default: ''
type: string
end_seg_9_4:
default: ''
type: string
end_seg_9_5:
default: ''
type: string
end_seg_9_6:
default: ''
type: string
end_seg_9_7:
default: ''
type: string
end_seg_9_8:
default: ''
type: string
end_seg_9_9:
default: ''
type: string
epsilon:
default: 10.0
type: number
error_dih:
default: 10
type: number
expand:
default: false
description: TODO
type: boolean
expansion:
default: 0.2
type: number
fcc_ignc:
default: false
description: TODO
type: boolean
fin_bor_cool1_1:
default: 40.0
type: number
fin_bor_cool1_2:
default: 40.0
type: number
fin_bor_cool1_3:
default: 40.0
type: number
fin_bor_cool1_4:
default: 40.0
type: number
fin_bor_cool1_5:
default: 40.0
type: number
fin_bor_cool2_1:
default: 40.0
type: number
fin_bor_cool2_2:
default: 40.0
type: number
fin_bor_cool2_3:
default: 40.0
type: number
fin_bor_cool2_4:
default: 40.0
type: number
fin_bor_cool2_5:
default: 40.0
type: number
fin_bor_cool3_1:
default: 40.0
type: number
fin_bor_cool3_2:
default: 40.0
type: number
fin_bor_cool3_3:
default: 40.0
type: number
fin_bor_cool3_4:
default: 40.0
type: number
fin_bor_cool3_5:
default: 40.0
type: number
fin_bor_hot_1:
default: 10.0
type: number
fin_bor_hot_2:
default: 10.0
type: number
fin_bor_hot_3:
default: 10.0
type: number
fin_bor_hot_4:
default: 10.0
type: number
fin_bor_hot_5:
default: 10.0
type: number
fin_cen_cool1_1:
default: 10.0
type: number
fin_cen_cool1_2:
default: 10.0
type: number
fin_cen_cool1_3:
default: 10.0
type: number
fin_cen_cool1_4:
default: 10.0
type: number
fin_cen_cool1_5:
default: 10.0
type: number
fin_cen_cool2_1:
default: 10.0
type: number
fin_cen_cool2_2:
default: 10.0
type: number
fin_cen_cool2_3:
default: 10.0
type: number
fin_cen_cool2_4:
default: 10.0
type: number
fin_cen_cool2_5:
default: 10.0
type: number
fin_cen_cool3_1:
default: 10.0
type: number
fin_cen_cool3_2:
default: 10.0
type: number
fin_cen_cool3_3:
default: 10.0
type: number
fin_cen_cool3_4:
default: 10.0
type: number
fin_cen_cool3_5:
default: 10.0
type: number
fin_cen_hot_1:
default: 2.5
type: number
fin_cen_hot_2:
default: 2.5
type: number
fin_cen_hot_3:
default: 2.5
type: number
fin_cen_hot_4:
default: 2.5
type: number
fin_cen_hot_5:
default: 2.5
type: number
fin_cool2:
default: 1.0
type: number
fin_cool3:
default: 1.0
type: number
fin_rigid:
default: 0.001
type: number
fix_origin_1:
default: false
description: TODO
type: boolean
fix_origin_10:
default: false
description: TODO
type: boolean
fix_origin_11:
default: false
description: TODO
type: boolean
fix_origin_12:
default: false
description: TODO
type: boolean
fix_origin_13:
default: false
description: TODO
type: boolean
fix_origin_14:
default: false
description: TODO
type: boolean
fix_origin_15:
default: false
description: TODO
type: boolean
fix_origin_16:
default: false
description: TODO
type: boolean
fix_origin_17:
default: false
description: TODO
type: boolean
fix_origin_18:
default: false
description: TODO
type: boolean
fix_origin_19:
default: false
description: TODO
type: boolean
fix_origin_2:
default: false
description: TODO
type: boolean
fix_origin_20:
default: false
description: TODO
type: boolean
fix_origin_3:
default: false
description: TODO
type: boolean
fix_origin_4:
default: false
description: TODO
type: boolean
fix_origin_5:
default: false
description: TODO
type: boolean
fix_origin_6:
default: false
description: TODO
type: boolean
fix_origin_7:
default: false
description: TODO
type: boolean
fix_origin_8:
default: false
description: TODO
type: boolean
fix_origin_9:
default: false
description: TODO
type: boolean
hbond_cool1:
default: 10
type: number
hbond_cool2:
default: 50
type: number
hbond_cool3:
default: 50
type: number
hbond_fname:
default: ''
type: string
hbond_hot:
default: 10
type: number
iniseed:
default: 917
type: number
init_cool2:
default: 0.001
type: number
init_cool3:
default: 0.05
type: number
init_rigid:
default: 0.001
type: number
initiosteps:
default: 500
type: number
int_10_1:
default: N.A.
type: string
int_10_10:
default: 1.0
type: number
int_10_11:
default: 1.0
type: number
int_10_12:
default: 1.0
type: number
int_10_13:
default: 1.0
type: number
int_10_14:
default: 1.0
type: number
int_10_15:
default: 1.0
type: number
int_10_16:
default: 1.0
type: number
int_10_17:
default: 1.0
type: number
int_10_18:
default: 1.0
type: number
int_10_19:
default: 1.0
type: number
int_10_2:
default: N.A.
type: string
int_10_20:
default: 1.0
type: number
int_10_3:
default: N.A.
type: string
int_10_4:
default: N.A.
type: string
int_10_5:
default: N.A.
type: string
int_10_6:
default: N.A.
type: string
int_10_7:
default: N.A.
type: string
int_10_8:
default: N.A.
type: string
int_10_9:
default: N.A.
type: string
int_11_1:
default: N.A.
type: string
int_11_10:
default: N.A.
type: string
int_11_11:
default: 1.0
type: number
int_11_12:
default: 1.0
type: number
int_11_13:
default: 1.0
type: number
int_11_14:
default: 1.0
type: number
int_11_15:
default: 1.0
type: number
int_11_16:
default: 1.0
type: number
int_11_17:
default: 1.0
type: number
int_11_18:
default: 1.0
type: number
int_11_19:
default: 1.0
type: number
int_11_2:
default: N.A.
type: string
int_11_20:
default: 1.0
type: number
int_11_3:
default: N.A.
type: string
int_11_4:
default: N.A.
type: string
int_11_5:
default: N.A.
type: string
int_11_6:
default: N.A.
type: string
int_11_7:
default: N.A.
type: string
int_11_8:
default: N.A.
type: string
int_11_9:
default: N.A.
type: string
int_12_1:
default: N.A.
type: string
int_12_10:
default: N.A.
type: string
int_12_11:
default: N.A.
type: string
int_12_12:
default: 1.0
type: number
int_12_13:
default: 1.0
type: number
int_12_14:
default: 1.0
type: number
int_12_15:
default: 1.0
type: number
int_12_16:
default: 1.0
type: number
int_12_17:
default: 1.0
type: number
int_12_18:
default: 1.0
type: number
int_12_19:
default: 1.0
type: number
int_12_2:
default: N.A.
type: string
int_12_20:
default: 1.0
type: number
int_12_3:
default: N.A.
type: string
int_12_4:
default: N.A.
type: string
int_12_5:
default: N.A.
type: string
int_12_6:
default: N.A.
type: string
int_12_7:
default: N.A.
type: string
int_12_8:
default: N.A.
type: string
int_12_9:
default: N.A.
type: string
int_13_1:
default: N.A.
type: string
int_13_10:
default: N.A.
type: string
int_13_11:
default: N.A.
type: string
int_13_12:
default: N.A.
type: string
int_13_13:
default: 1.0
type: number
int_13_14:
default: 1.0
type: number
int_13_15:
default: 1.0
type: number
int_13_16:
default: 1.0
type: number
int_13_17:
default: 1.0
type: number
int_13_18:
default: 1.0
type: number
int_13_19:
default: 1.0
type: number
int_13_2:
default: N.A.
type: string
int_13_20:
default: 1.0
type: number
int_13_3:
default: N.A.
type: string
int_13_4:
default: N.A.
type: string
int_13_5:
default: N.A.
type: string
int_13_6:
default: N.A.
type: string
int_13_7:
default: N.A.
type: string
int_13_8:
default: N.A.
type: string
int_13_9:
default: N.A.
type: string
int_14_1:
default: N.A.
type: string
int_14_10:
default: N.A.
type: string
int_14_11:
default: N.A.
type: string
int_14_12:
default: N.A.
type: string
int_14_13:
default: N.A.
type: string
int_14_14:
default: 1.0
type: number
int_14_15:
default: 1.0
type: number
int_14_16:
default: 1.0
type: number
int_14_17:
default: 1.0
type: number
int_14_18:
default: 1.0
type: number
int_14_19:
default: 1.0
type: number
int_14_2:
default: N.A.
type: string
int_14_20:
default: 1.0
type: number
int_14_3:
default: N.A.
type: string
int_14_4:
default: N.A.
type: string
int_14_5:
default: N.A.
type: string
int_14_6:
default: N.A.
type: string
int_14_7:
default: N.A.
type: string
int_14_8:
default: N.A.
type: string
int_14_9:
default: N.A.
type: string
int_15_10:
default: N.A.
type: string
int_15_11:
default: N.A.
type: string
int_15_12:
default: N.A.
type: string
int_15_13:
default: N.A.
type: string
int_15_14:
default: N.A.
type: string
int_15_15:
default: 1.0
type: number
int_15_16:
default: 1.0
type: number
int_15_17:
default: 1.0
type: number
int_15_18:
default: 1.0
type: number
int_15_19:
default: 1.0
type: number
int_15_2:
default: N.A.
type: string
int_15_20:
default: 1.0
type: number
int_15_3:
default: N.A.
type: string
int_15_4:
default: N.A.
type: string
int_15_5:
default: N.A.
type: string
int_15_6:
default: N.A.
type: string
int_15_7:
default: N.A.
type: string
int_15_8:
default: N.A.
type: string
int_15_9:
default: N.A.
type: string
int_16_1:
default: N.A.
type: string
int_16_10:
default: N.A.
type: string
int_16_11:
default: N.A.
type: string
int_16_12:
default: N.A.
type: string
int_16_13:
default: N.A.
type: string
int_16_14:
default: N.A.
type: string
int_16_15:
default: N.A.
type: string
int_16_16:
default: 1.0
type: number
int_16_17:
default: 1.0
type: number
int_16_18:
default: 1.0
type: number
int_16_19:
default: 1.0
type: number
int_16_2:
default: N.A.
type: string
int_16_20:
default: 1.0
type: number
int_16_3:
default: N.A.
type: string
int_16_4:
default: N.A.
type: string
int_16_5:
default: N.A.
type: string
int_16_6:
default: N.A.
type: string
int_16_7:
default: N.A.
type: string
int_16_8:
default: N.A.
type: string
int_16_9:
default: N.A.
type: string
int_17_1:
default: N.A.
type: string
int_17_10:
default: N.A.
type: string
int_17_11:
default: N.A.
type: string
int_17_12:
default: N.A.
type: string
int_17_13:
default: N.A.
type: string
int_17_14:
default: N.A.
type: string
int_17_15:
default: N.A.
type: string
int_17_16:
default: N.A.
type: string
int_17_17:
default: 1.0
type: number
int_17_18:
default: 1.0
type: number
int_17_19:
default: 1.0
type: number
int_17_2:
default: N.A.
type: string
int_17_20:
default: 1.0
type: number
int_17_3:
default: N.A.
type: string
int_17_4:
default: N.A.
type: string
int_17_5:
default: N.A.
type: string
int_17_6:
default: N.A.
type: string
int_17_7:
default: N.A.
type: string
int_17_8:
default: N.A.
type: string
int_17_9:
default: N.A.
type: string
int_18_1:
default: N.A.
type: string
int_18_10:
default: N.A.
type: string
int_18_11:
default: N.A.
type: string
int_18_12:
default: N.A.
type: string
int_18_13:
default: N.A.
type: string
int_18_14:
default: N.A.
type: string
int_18_15:
default: N.A.
type: string
int_18_16:
default: N.A.
type: string
int_18_17:
default: N.A.
type: string
int_18_18:
default: 1.0
type: number
int_18_19:
default: 1.0
type: number
int_18_2:
default: N.A.
type: string
int_18_20:
default: 1.0
type: number
int_18_3:
default: N.A.
type: string
int_18_4:
default: N.A.
type: string
int_18_5:
default: N.A.
type: string
int_18_6:
default: N.A.
type: string
int_18_7:
default: N.A.
type: string
int_18_8:
default: N.A.
type: string
int_18_9:
default: N.A.
type: string
int_19_1:
default: N.A.
type: string
int_19_10:
default: N.A.
type: string
int_19_11:
default: N.A.
type: string
int_19_12:
default: N.A.
type: string
int_19_13:
default: N.A.
type: string
int_19_14:
default: N.A.
type: string
int_19_15:
default: N.A.
type: string
int_19_16:
default: N.A.
type: string
int_19_17:
default: N.A.
type: string
int_19_18:
default: N.A.
type: string
int_19_19:
default: 1.0
type: number
int_19_2:
default: N.A.
type: string
int_19_20:
default: 1.0
type: number
int_19_3:
default: N.A.
type: string
int_19_4:
default: N.A.
type: string
int_19_5:
default: N.A.
type: string
int_19_6:
default: N.A.
type: string
int_19_7:
default: N.A.
type: string
int_19_8:
default: N.A.
type: string
int_19_9:
default: N.A.
type: string
int_1_1:
default: 1.0
type: number
int_1_10:
default: 1.0
type: number
int_1_11:
default: 1.0
type: number
int_1_12:
default: 1.0
type: number
int_1_13:
default: 1.0
type: number
int_1_14:
default: 1.0
type: number
int_1_15:
default: 1.0
type: number
int_1_16:
default: 1.0
type: number
int_1_17:
default: 1.0
type: number
int_1_18:
default: 1.0
type: number
int_1_19:
default: 1.0
type: number
int_1_2:
default: 1.0
type: number
int_1_20:
default: 1.0
type: number
int_1_3:
default: 1.0
type: number
int_1_4:
default: 1.0
type: number
int_1_5:
default: 1.0
type: number
int_1_6:
default: 1.0
type: number
int_1_7:
default: 1.0
type: number
int_1_8:
default: 1.0
type: number
int_1_9:
default: 1.0
type: number
int_20_1:
default: N.A.
type: string
int_20_10:
default: N.A.
type: string
int_20_11:
default: N.A.
type: string
int_20_12:
default: N.A.
type: string
int_20_13:
default: N.A.
type: string
int_20_14:
default: N.A.
type: string
int_20_15:
default: N.A.
type: string
int_20_16:
default: N.A.
type: string
int_20_17:
default: N.A.
type: string
int_20_18:
default: N.A.
type: string
int_20_19:
default: N.A.
type: string
int_20_2:
default: N.A.
type: string
int_20_20:
default: 1.0
type: number
int_20_3:
default: N.A.
type: string
int_20_4:
default: N.A.
type: string
int_20_5:
default: N.A.
type: string
int_20_6:
default: N.A.
type: string
int_20_7:
default: N.A.
type: string
int_20_8:
default: N.A.
type: string
int_20_9:
default: N.A.
type: string
int_2_1:
default: N.A.
type: string
int_2_10:
default: 1.0
type: number
int_2_11:
default: 1.0
type: number
int_2_12:
default: 1.0
type: number
int_2_13:
default: 1.0
type: number
int_2_14:
default: 1.0
type: number
int_2_15:
default: 1.0
type: number
int_2_16:
default: 1.0
type: number
int_2_17:
default: 1.0
type: number
int_2_18:
default: 1.0
type: number
int_2_19:
default: 1.0
type: number
int_2_2:
default: 1.0
type: number
int_2_20:
default: 1.0
type: number
int_2_3:
default: 1.0
type: number
int_2_4:
default: 1.0
type: number
int_2_5:
default: 1.0
type: number
int_2_6:
default: 1.0
type: number
int_2_7:
default: 1.0
type: number
int_2_8:
default: 1.0
type: number
int_2_9:
default: 1.0
type: number
int_3_1:
default: N.A.
type: string
int_3_10:
default: 1.0
type: number
int_3_11:
default: 1.0
type: number
int_3_12:
default: 1.0
type: number
int_3_13:
default: 1.0
type: number
int_3_14:
default: 1.0
type: number
int_3_15:
default: 1.0
type: number
int_3_16:
default: 1.0
type: number
int_3_17:
default: 1.0
type: number
int_3_18:
default: 1.0
type: number
int_3_19:
default: 1.0
type: number
int_3_2:
default: N.A.
type: string
int_3_20:
default: 1.0
type: number
int_3_3:
default: 1.0
type: number
int_3_4:
default: 1.0
type: number
int_3_5:
default: 1.0
type: number
int_3_6:
default: 1.0
type: number
int_3_7:
default: 1.0
type: number
int_3_8:
default: 1.0
type: number
int_3_9:
default: 1.0
type: number
int_4_1:
default: N.A.
type: string
int_4_10:
default: 1.0
type: number
int_4_11:
default: 1.0
type: number
int_4_12:
default: 1.0
type: number
int_4_13:
default: 1.0
type: number
int_4_14:
default: 1.0
type: number
int_4_15:
default: 1.0
type: number
int_4_16:
default: 1.0
type: number
int_4_17:
default: 1.0
type: number
int_4_18:
default: 1.0
type: number
int_4_19:
default: 1.0
type: number
int_4_2:
default: N.A.
type: string
int_4_20:
default: 1.0
type: number
int_4_3:
default: N.A.
type: string
int_4_4:
default: 1.0
type: number
int_4_5:
default: 1.0
type: number
int_4_6:
default: 1.0
type: number
int_4_7:
default: 1.0
type: number
int_4_8:
default: 1.0
type: number
int_4_9:
default: 1.0
type: number
int_5_1:
default: N.A.
type: string
int_5_10:
default: 1.0
type: number
int_5_11:
default: 1.0
type: number
int_5_12:
default: 1.0
type: number
int_5_13:
default: 1.0
type: number
int_5_14:
default: 1.0
type: number
int_5_15:
default: 1.0
type: number
int_5_16:
default: 1.0
type: number
int_5_17:
default: 1.0
type: number
int_5_18:
default: 1.0
type: number
int_5_19:
default: 1.0
type: number
int_5_2:
default: N.A.
type: string
int_5_20:
default: 1.0
type: number
int_5_3:
default: N.A.
type: string
int_5_4:
default: N.A.
type: string
int_5_5:
default: 1.0
type: number
int_5_6:
default: 1.0
type: number
int_5_7:
default: 1.0
type: number
int_5_8:
default: 1.0
type: number
int_5_9:
default: 1.0
type: number
int_6_1:
default: N.A.
type: string
int_6_10:
default: 1.0
type: number
int_6_11:
default: 1.0
type: number
int_6_12:
default: 1.0
type: number
int_6_13:
default: 1.0
type: number
int_6_14:
default: 1.0
type: number
int_6_15:
default: 1.0
type: number
int_6_16:
default: 1.0
type: number
int_6_17:
default: 1.0
type: number
int_6_18:
default: 1.0
type: number
int_6_19:
default: 1.0
type: number
int_6_2:
default: N.A.
type: string
int_6_20:
default: 1.0
type: number
int_6_3:
default: N.A.
type: string
int_6_4:
default: N.A.
type: string
int_6_5:
default: N.A.
type: string
int_6_6:
default: 1.0
type: number
int_6_7:
default: 1.0
type: number
int_6_8:
default: 1.0
type: number
int_6_9:
default: 1.0
type: number
int_7_1:
default: N.A.
type: string
int_7_10:
default: 1.0
type: number
int_7_11:
default: 1.0
type: number
int_7_12:
default: 1.0
type: number
int_7_13:
default: 1.0
type: number
int_7_14:
default: 1.0
type: number
int_7_15:
default: 1.0
type: number
int_7_16:
default: 1.0
type: number
int_7_17:
default: 1.0
type: number
int_7_18:
default: 1.0
type: number
int_7_19:
default: 1.0
type: number
int_7_2:
default: N.A.
type: string
int_7_20:
default: 1.0
type: number
int_7_3:
default: N.A.
type: string
int_7_4:
default: N.A.
type: string
int_7_5:
default: N.A.
type: string
int_7_6:
default: N.A.
type: string
int_7_7:
default: 1.0
type: number
int_7_8:
default: 1.0
type: number
int_7_9:
default: 1.0
type: number
int_8_1:
default: N.A.
type: string
int_8_10:
default: 1.0
type: number
int_8_11:
default: 1.0
type: number
int_8_12:
default: 1.0
type: number
int_8_13:
default: 1.0
type: number
int_8_14:
default: 1.0
type: number
int_8_15:
default: 1.0
type: number
int_8_16:
default: 1.0
type: number
int_8_17:
default: 1.0
type: number
int_8_18:
default: 1.0
type: number
int_8_19:
default: 1.0
type: number
int_8_2:
default: N.A.
type: string
int_8_20:
default: 1.0
type: number
int_8_3:
default: N.A.
type: string
int_8_4:
default: N.A.
type: string
int_8_5:
default: N.A.
type: string
int_8_6:
default: N.A.
type: string
int_8_7:
default: N.A.
type: string
int_8_8:
default: 1.0
type: number
int_8_9:
default: 1.0
type: number
int_9_1:
default: N.A.
type: string
int_9_10:
default: 1.0
type: number
int_9_11:
default: 1.0
type: number
int_9_12:
default: 1.0
type: number
int_9_13:
default: 1.0
type: number
int_9_14:
default: 1.0
type: number
int_9_15:
default: 1.0
type: number
int_9_16:
default: 1.0
type: number
int_9_17:
default: 1.0
type: number
int_9_18:
default: 1.0
type: number
int_9_19:
default: 1.0
type: number
int_9_2:
default: N.A.
type: string
int_9_20:
default: 1.0
type: number
int_9_3:
default: N.A.
type: string
int_9_4:
default: N.A.
type: string
int_9_5:
default: N.A.
type: string
int_9_6:
default: N.A.
type: string
int_9_7:
default: N.A.
type: string
int_9_8:
default: N.A.
type: string
int_9_9:
default: 1.0
type: number
inter_rigid:
default: 1.0
type: number
kcont:
default: 1.0
type: number
keepwater:
default: false
description: TODO
type: boolean
kncs:
default: 1.0
type: number
krg_cool1:
default: 100.0
type: number
krg_cool2:
default: 100.0
type: number
krg_cool3:
default: 100.0
type: number
krg_hot:
default: 100.0
type: number
ksurf:
default: 1.0
type: number
ksym:
default: 10.0
type: number
kzres:
default: 10.0
type: number
ligand_param_fname:
default: ''
type: string
ligand_top_fname:
default: ''
type: string
log_level:
default: verbose
type: string
masy_cool1:
default: -1.0
type: number
masy_cool2:
default: -0.1
type: number
masy_cool3:
default: -0.1
type: number
masy_hot:
default: -1.0
type: number
mrswi_cool1:
default: 0.5
type: number
mrswi_cool2:
default: 0.5
type: number
mrswi_cool3:
default: 0.5
type: number
mrswi_hot:
default: 0.5
type: number
ncs_end1_1:
default: ''
type: string
ncs_end1_2:
default: ''
type: string
ncs_end1_3:
default: ''
type: string
ncs_end1_4:
default: ''
type: string
ncs_end1_5:
default: ''
type: string
ncs_end2_1:
default: ''
type: string
ncs_end2_2:
default: ''
type: string
ncs_end2_3:
default: ''
type: string
ncs_end2_4:
default: ''
type: string
ncs_end2_5:
default: ''
type: string
ncs_on:
default: false
description: TODO
type: boolean
ncs_seg1_1:
default: ''
type: string
ncs_seg1_2:
default: ''
type: string
ncs_seg1_3:
default: ''
type: string
ncs_seg1_4:
default: ''
type: string
ncs_seg1_5:
default: ''
type: string
ncs_seg2_1:
default: ''
type: string
ncs_seg2_2:
default: ''
type: string
ncs_seg2_3:
default: ''
type: string
ncs_seg2_4:
default: ''
type: string
ncs_seg2_5:
default: ''
type: string
ncs_sta1_1:
default: ''
type: string
ncs_sta1_2:
default: ''
type: string
ncs_sta1_3:
default: ''
type: string
ncs_sta1_4:
default: ''
type: string
ncs_sta1_5:
default: ''
type: string
ncs_sta2_1:
default: ''
type: string
ncs_sta2_2:
default: ''
type: string
ncs_sta2_3:
default: ''
type: string
ncs_sta2_4:
default: ''
type: string
ncs_sta2_5:
default: ''
type: string
ncvpart:
default: 2
type: number
nfle_1:
default: 0
type: number
nfle_10:
default: 0
type: number
nfle_11:
default: 0
type: number
nfle_12:
default: 0
type: number
nfle_13:
default: 0
type: number
nfle_14:
default: 0
type: number
nfle_15:
default: 0
type: number
nfle_16:
default: 0
type: number
nfle_17:
default: 0
type: number
nfle_18:
default: 0
type: number
nfle_19:
default: 0
type: number
nfle_2:
default: 0
type: number
nfle_20:
default: 0
type: number
nfle_3:
default: 0
type: number
nfle_4:
default: 0
type: number
nfle_5:
default: 0
type: number
nfle_6:
default: 0
type: number
nfle_7:
default: 0
type: number
nfle_8:
default: 0
type: number
nfle_9:
default: 0
type: number
noecv:
default: false
description: TODO
type: boolean
nseg_1:
default: -1
type: number
nseg_10:
default: -1
type: number
nseg_11:
default: -1
type: number
nseg_12:
default: -1
type: number
nseg_13:
default: -1
type: number
nseg_14:
default: -1
type: number
nseg_15:
default: -1
type: number
nseg_16:
default: -1
type: number
nseg_17:
default: -1
type: number
nseg_18:
default: -1
type: number
nseg_19:
default: -1
type: number
nseg_2:
default: -1
type: number
nseg_20:
default: -1
type: number
nseg_3:
default: -1
type: number
nseg_4:
default: -1
type: number
nseg_5:
default: -1
type: number
nseg_6:
default: -1
type: number
nseg_7:
default: -1
type: number
nseg_8:
default: -1
type: number
nseg_9:
default: -1
type: number
ntrials:
default: 5
type: number
numc2sym:
default: 0
type: number
numc3sym:
default: 0
type: number
numc4sym:
default: 0
type: number
numc5sym:
default: 0
type: number
numc6sym:
default: 0
type: number
numncs:
default: 0
type: number
nums3sym:
default: 0
type: number
par_nonbonded:
default: OPLSX
type: string
prot_segid_1:
default: A
type: string
prot_segid_10:
default: J
type: string
prot_segid_11:
default: K
type: string
prot_segid_12:
default: L
type: string
prot_segid_13:
default: M
type: string
prot_segid_14:
default: N
type: string
prot_segid_15:
default: O
type: string
prot_segid_16:
default: P
type: string
prot_segid_17:
default: Q
type: string
prot_segid_18:
default: R
type: string
prot_segid_19:
default: S
type: string
prot_segid_2:
default: B
type: string
prot_segid_20:
default: T
type: string
prot_segid_3:
default: C
type: string
prot_segid_4:
default: D
type: string
prot_segid_5:
default: E
type: string
prot_segid_6:
default: F
type: string
prot_segid_7:
default: G
type: string
prot_segid_8:
default: H
type: string
prot_segid_9:
default: I
type: string
ranair:
default: false
description: TODO
type: boolean
randorien:
default: true
description: TODO
type: boolean
rigidmini:
default: true
description: TODO
type: boolean
rigidtrans:
default: true
description: TODO
type: boolean
rotate180:
default: true
description: TODO
type: boolean
rswi_cool1:
default: 0.5
type: number
rswi_cool2:
default: 0.5
type: number
rswi_cool3:
default: 0.5
type: number
rswi_hot:
default: 0.5
type: number
s3sym_end1_1:
default: ''
type: string
s3sym_end1_2:
default: ''
type: string
s3sym_end1_3:
default: ''
type: string
s3sym_end1_4:
default: ''
type: string
s3sym_end2_1:
default: ''
type: string
s3sym_end2_2:
default: ''
type: string
s3sym_end2_3:
default: ''
type: string
s3sym_end2_4:
default: ''
type: string
s3sym_end3_1:
default: ''
type: string
s3sym_end3_2:
default: ''
type: string
s3sym_end3_3:
default: ''
type: string
s3sym_end3_4:
default: ''
type: string
s3sym_seg1_1:
default: ''
type: string
s3sym_seg1_2:
default: ''
type: string
s3sym_seg1_3:
default: ''
type: string
s3sym_seg1_4:
default: ''
type: string
s3sym_seg2_1:
default: ''
type: string
s3sym_seg2_2:
default: ''
type: string
s3sym_seg2_3:
default: ''
type: string
s3sym_seg2_4:
default: ''
type: string
s3sym_seg3_1:
default: ''
type: string
s3sym_seg3_2:
default: ''
type: string
s3sym_seg3_3:
default: ''
type: string
s3sym_seg3_4:
default: ''
type: string
s3sym_sta1_1:
default: ''
type: string
s3sym_sta1_2:
default: ''
type: string
s3sym_sta1_3:
default: ''
type: string
s3sym_sta1_4:
default: ''
type: string
s3sym_sta2_1:
default: ''
type: string
s3sym_sta2_2:
default: ''
type: string
s3sym_sta2_3:
default: ''
type: string
s3sym_sta2_4:
default: ''
type: string
s3sym_sta3_1:
default: ''
type: string
s3sym_sta3_2:
default: ''
type: string
s3sym_sta3_3:
default: ''
type: string
s3sym_sta3_4:
default: ''
type: string
sampling:
default: 5
type: number
shape_1:
default: false
description: TODO
type: boolean
shape_10:
default: false
description: TODO
type: boolean
shape_11:
default: false
description: TODO
type: boolean
shape_12:
default: false
description: TODO
type: boolean
shape_13:
default: false
description: TODO
type: boolean
shape_14:
default: false
description: TODO
type: boolean
shape_15:
default: false
description: TODO
type: boolean
shape_16:
default: false
description: TODO
type: boolean
shape_17:
default: false
description: TODO
type: boolean
shape_18:
default: false
description: TODO
type: boolean
shape_19:
default: false
description: TODO
type: boolean
shape_2:
default: false
description: TODO
type: boolean
shape_20:
default: false
description: TODO
type: boolean
shape_3:
default: false
description: TODO
type: boolean
shape_4:
default: false
description: TODO
type: boolean
shape_5:
default: false
description: TODO
type: boolean
shape_6:
default: false
description: TODO
type: boolean
shape_7:
default: false
description: TODO
type: boolean
shape_8:
default: false
description: TODO
type: boolean
shape_9:
default: false
description: TODO
type: boolean
skip_struc:
default: 0
type: number
start_fle_10_1:
default: ''
type: string
start_fle_10_2:
default: ''
type: string
start_fle_10_3:
default: ''
type: string
start_fle_10_4:
default: ''
type: string
start_fle_10_5:
default: ''
type: string
start_fle_11_1:
default: ''
type: string
start_fle_11_2:
default: ''
type: string
start_fle_11_3:
default: ''
type: string
start_fle_11_4:
default: ''
type: string
start_fle_11_5:
default: ''
type: string
start_fle_12_1:
default: ''
type: string
start_fle_12_2:
default: ''
type: string
start_fle_12_3:
default: ''
type: string
start_fle_12_4:
default: ''
type: string
start_fle_12_5:
default: ''
type: string
start_fle_13_1:
default: ''
type: string
start_fle_13_2:
default: ''
type: string
start_fle_13_3:
default: ''
type: string
start_fle_13_4:
default: ''
type: string
start_fle_13_5:
default: ''
type: string
start_fle_14_1:
default: ''
type: string
start_fle_14_2:
default: ''
type: string
start_fle_14_3:
default: ''
type: string
start_fle_14_4:
default: ''
type: string
start_fle_14_5:
default: ''
type: string
start_fle_15_1:
default: ''
type: string
start_fle_15_2:
default: ''
type: string
start_fle_15_3:
default: ''
type: string
start_fle_15_4:
default: ''
type: string
start_fle_15_5:
default: ''
type: string
start_fle_16_1:
default: ''
type: string
start_fle_16_2:
default: ''
type: string
start_fle_16_3:
default: ''
type: string
start_fle_16_4:
default: ''
type: string
start_fle_16_5:
default: ''
type: string
start_fle_17_1:
default: ''
type: string
start_fle_17_2:
default: ''
type: string
start_fle_17_3:
default: ''
type: string
start_fle_17_4:
default: ''
type: string
start_fle_17_5:
default: ''
type: string
start_fle_18_1:
default: ''
type: string
start_fle_18_2:
default: ''
type: string
start_fle_18_3:
default: ''
type: string
start_fle_18_4:
default: ''
type: string
start_fle_18_5:
default: ''
type: string
start_fle_19_1:
default: ''
type: string
start_fle_19_2:
default: ''
type: string
start_fle_19_3:
default: ''
type: string
start_fle_19_4:
default: ''
type: string
start_fle_19_5:
default: ''
type: string
start_fle_1_1:
default: ''
type: string
start_fle_1_2:
default: ''
type: string
start_fle_1_3:
default: ''
type: string
start_fle_1_4:
default: ''
type: string
start_fle_1_5:
default: ''
type: string
start_fle_20_1:
default: ''
type: string
start_fle_20_2:
default: ''
type: string
start_fle_20_3:
default: ''
type: string
start_fle_20_4:
default: ''
type: string
start_fle_20_5:
default: ''
type: string
start_fle_2_1:
default: ''
type: string
start_fle_2_2:
default: ''
type: string
start_fle_2_3:
default: ''
type: string
start_fle_2_4:
default: ''
type: string
start_fle_2_5:
default: ''
type: string
start_fle_3_1:
default: ''
type: string
start_fle_3_2:
default: ''
type: string
start_fle_3_3:
default: ''
type: string
start_fle_3_4:
default: ''
type: string
start_fle_3_5:
default: ''
type: string
start_fle_4_1:
default: ''
type: string
start_fle_4_2:
default: ''
type: string
start_fle_4_3:
default: ''
type: string
start_fle_4_4:
default: ''
type: string
start_fle_4_5:
default: ''
type: string
start_fle_5_1:
default: ''
type: string
start_fle_5_2:
default: ''
type: string
start_fle_5_3:
default: ''
type: string
start_fle_5_4:
default: ''
type: string
start_fle_5_5:
default: ''
type: string
start_fle_6_1:
default: ''
type: string
start_fle_6_2:
default: ''
type: string
start_fle_6_3:
default: ''
type: string
start_fle_6_4:
default: ''
type: string
start_fle_6_5:
default: ''
type: string
start_fle_7_1:
default: ''
type: string
start_fle_7_2:
default: ''
type: string
start_fle_7_3:
default: ''
type: string
start_fle_7_4:
default: ''
type: string
start_fle_7_5:
default: ''
type: string
start_fle_8_1:
default: ''
type: string
start_fle_8_2:
default: ''
type: string
start_fle_8_3:
default: ''
type: string
start_fle_8_4:
default: ''
type: string
start_fle_8_5:
default: ''
type: string
start_fle_9_1:
default: ''
type: string
start_fle_9_2:
default: ''
type: string
start_fle_9_3:
default: ''
type: string
start_fle_9_4:
default: ''
type: string
start_fle_9_5:
default: ''
type: string
start_seg_1:
default: ''
type: string
start_seg_10:
default: ''
type: string
start_seg_10_1:
default: ''
type: string
start_seg_10_10:
default: ''
type: string
start_seg_10_2:
default: ''
type: string
start_seg_10_3:
default: ''
type: string
start_seg_10_4:
default: ''
type: string
start_seg_10_5:
default: ''
type: string
start_seg_10_6:
default: ''
type: string
start_seg_10_7:
default: ''
type: string
start_seg_10_8:
default: ''
type: string
start_seg_10_9:
default: ''
type: string
start_seg_11_1:
default: ''
type: string
start_seg_11_10:
default: ''
type: string
start_seg_11_2:
default: ''
type: string
start_seg_11_3:
default: ''
type: string
start_seg_11_4:
default: ''
type: string
start_seg_11_5:
default: ''
type: string
start_seg_11_6:
default: ''
type: string
start_seg_11_7:
default: ''
type: string
start_seg_11_8:
default: ''
type: string
start_seg_11_9:
default: ''
type: string
start_seg_12_1:
default: ''
type: string
start_seg_12_10:
default: ''
type: string
start_seg_12_2:
default: ''
type: string
start_seg_12_3:
default: ''
type: string
start_seg_12_4:
default: ''
type: string
start_seg_12_5:
default: ''
type: string
start_seg_12_6:
default: ''
type: string
start_seg_12_7:
default: ''
type: string
start_seg_12_8:
default: ''
type: string
start_seg_12_9:
default: ''
type: string
start_seg_13_1:
default: ''
type: string
start_seg_13_10:
default: ''
type: string
start_seg_13_2:
default: ''
type: string
start_seg_13_3:
default: ''
type: string
start_seg_13_4:
default: ''
type: string
start_seg_13_5:
default: ''
type: string
start_seg_13_6:
default: ''
type: string
start_seg_13_7:
default: ''
type: string
start_seg_13_8:
default: ''
type: string
start_seg_13_9:
default: ''
type: string
start_seg_14_1:
default: ''
type: string
start_seg_14_10:
default: ''
type: string
start_seg_14_2:
default: ''
type: string
start_seg_14_3:
default: ''
type: string
start_seg_14_4:
default: ''
type: string
start_seg_14_5:
default: ''
type: string
start_seg_14_6:
default: ''
type: string
start_seg_14_7:
default: ''
type: string
start_seg_14_8:
default: ''
type: string
start_seg_14_9:
default: ''
type: string
start_seg_15_1:
default: ''
type: string
start_seg_15_10:
default: ''
type: string
start_seg_15_2:
default: ''
type: string
start_seg_15_3:
default: ''
type: string
start_seg_15_4:
default: ''
type: string
start_seg_15_5:
default: ''
type: string
start_seg_15_6:
default: ''
type: string
start_seg_15_7:
default: ''
type: string
start_seg_15_8:
default: ''
type: string
start_seg_15_9:
default: ''
type: string
start_seg_16_1:
default: ''
type: string
start_seg_16_10:
default: ''
type: string
start_seg_16_2:
default: ''
type: string
start_seg_16_3:
default: ''
type: string
start_seg_16_4:
default: ''
type: string
start_seg_16_5:
default: ''
type: string
start_seg_16_6:
default: ''
type: string
start_seg_16_7:
default: ''
type: string
start_seg_16_8:
default: ''
type: string
start_seg_16_9:
default: ''
type: string
start_seg_17_1:
default: ''
type: string
start_seg_17_10:
default: ''
type: string
start_seg_17_2:
default: ''
type: string
start_seg_17_3:
default: ''
type: string
start_seg_17_4:
default: ''
type: string
start_seg_17_5:
default: ''
type: string
start_seg_17_6:
default: ''
type: string
start_seg_17_7:
default: ''
type: string
start_seg_17_8:
default: ''
type: string
start_seg_17_9:
default: ''
type: string
start_seg_18_1:
default: ''
type: string
start_seg_18_10:
default: ''
type: string
start_seg_18_2:
default: ''
type: string
start_seg_18_3:
default: ''
type: string
start_seg_18_4:
default: ''
type: string
start_seg_18_5:
default: ''
type: string
start_seg_18_6:
default: ''
type: string
start_seg_18_7:
default: ''
type: string
start_seg_18_8:
default: ''
type: string
start_seg_18_9:
default: ''
type: string
start_seg_19_1:
default: ''
type: string
start_seg_19_10:
default: ''
type: string
start_seg_19_2:
default: ''
type: string
start_seg_19_3:
default: ''
type: string
start_seg_19_4:
default: ''
type: string
start_seg_19_5:
default: ''
type: string
start_seg_19_6:
default: ''
type: string
start_seg_19_7:
default: ''
type: string
start_seg_19_8:
default: ''
type: string
start_seg_19_9:
default: ''
type: string
start_seg_1_1:
default: ''
type: string
start_seg_1_10:
default: ''
type: string
start_seg_1_2:
default: ''
type: string
start_seg_1_3:
default: ''
type: string
start_seg_1_4:
default: ''
type: string
start_seg_1_5:
default: ''
type: string
start_seg_1_6:
default: ''
type: string
start_seg_1_7:
default: ''
type: string
start_seg_1_8:
default: ''
type: string
start_seg_1_9:
default: ''
type: string
start_seg_2:
default: ''
type: string
start_seg_20_1:
default: ''
type: string
start_seg_20_10:
default: ''
type: string
start_seg_20_2:
default: ''
type: string
start_seg_20_3:
default: ''
type: string
start_seg_20_4:
default: ''
type: string
start_seg_20_5:
default: ''
type: string
start_seg_20_6:
default: ''
type: string
start_seg_20_7:
default: ''
type: string
start_seg_20_8:
default: ''
type: string
start_seg_20_9:
default: ''
type: string
start_seg_2_1:
default: ''
type: string
start_seg_2_10:
default: ''
type: string
start_seg_2_2:
default: ''
type: string
start_seg_2_3:
default: ''
type: string
start_seg_2_4:
default: ''
type: string
start_seg_2_5:
default: ''
type: string
start_seg_2_6:
default: ''
type: string
start_seg_2_7:
default: ''
type: string
start_seg_2_8:
default: ''
type: string
start_seg_2_9:
default: ''
type: string
start_seg_3:
default: ''
type: string
start_seg_3_1:
default: ''
type: string
start_seg_3_10:
default: ''
type: string
start_seg_3_2:
default: ''
type: string
start_seg_3_3:
default: ''
type: string
start_seg_3_4:
default: ''
type: string
start_seg_3_5:
default: ''
type: string
start_seg_3_6:
default: ''
type: string
start_seg_3_7:
default: ''
type: string
start_seg_3_8:
default: ''
type: string
start_seg_3_9:
default: ''
type: string
start_seg_4:
default: ''
type: string
start_seg_4_1:
default: ''
type: string
start_seg_4_10:
default: ''
type: string
start_seg_4_2:
default: ''
type: string
start_seg_4_3:
default: ''
type: string
start_seg_4_4:
default: ''
type: string
start_seg_4_5:
default: ''
type: string
start_seg_4_6:
default: ''
type: string
start_seg_4_7:
default: ''
type: string
start_seg_4_8:
default: ''
type: string
start_seg_4_9:
default: ''
type: string
start_seg_5:
default: ''
type: string
start_seg_5_1:
default: ''
type: string
start_seg_5_10:
default: ''
type: string
start_seg_5_2:
default: ''
type: string
start_seg_5_3:
default: ''
type: string
start_seg_5_4:
default: ''
type: string
start_seg_5_5:
default: ''
type: string
start_seg_5_6:
default: ''
type: string
start_seg_5_7:
default: ''
type: string
start_seg_5_8:
default: ''
type: string
start_seg_5_9:
default: ''
type: string
start_seg_6:
default: ''
type: string
start_seg_7:
default: ''
type: string
start_seg_7_1:
default: ''
type: string
start_seg_7_10:
default: ''
type: string
start_seg_7_2:
default: ''
type: string
start_seg_7_3:
default: ''
type: string
start_seg_7_4:
default: ''
type: string
start_seg_7_5:
default: ''
type: string
start_seg_7_6:
default: ''
type: string
start_seg_7_7:
default: ''
type: string
start_seg_7_8:
default: ''
type: string
start_seg_7_9:
default: ''
type: string
start_seg_8:
default: ''
type: string
start_seg_8_1:
default: ''
type: string
start_seg_8_10:
default: ''
type: string
start_seg_8_2:
default: ''
type: string
start_seg_8_3:
default: ''
type: string
start_seg_8_4:
default: ''
type: string
start_seg_8_5:
default: ''
type: string
start_seg_8_6:
default: ''
type: string
start_seg_8_7:
default: ''
type: string
start_seg_8_8:
default: ''
type: string
start_seg_8_9:
default: ''
type: string
start_seg_9:
default: ''
type: string
start_seg_9_1:
default: ''
type: string
start_seg_9_10:
default: ''
type: string
start_seg_9_2:
default: ''
type: string
start_seg_9_3:
default: ''
type: string
start_seg_9_4:
default: ''
type: string
start_seg_9_5:
default: ''
type: string
start_seg_9_6:
default: ''
type: string
start_seg_9_7:
default: ''
type: string
start_seg_9_8:
default: ''
type: string
start_seg_9_9:
default: ''
type: string
structures:
default: 1000
type: number
surfrest:
default: false
description: TODO
type: boolean
sym_on:
default: false
description: TODO
type: boolean
tolerance:
default: 0
type: number
unamb_cool1:
default: 10
type: number
unamb_cool2:
default: 50
type: number
unamb_cool3:
default: 50
type: number
unamb_hot:
default: 10
type: number
unambig_fname:
default: ''
type: string
w_air:
default: 0.01
type: number
w_bsa:
default: -0.01
type: number
w_cdih:
default: 0.0
type: number
w_dani:
default: 0.01
type: number
w_deint:
default: 0.0
type: number
w_desolv:
default: 1.0
type: number
w_dist:
default: 0.01
type: number
w_elec:
default: 1.0
type: number
w_lcc:
default: -400.0
type: number
w_rg:
default: 0.1
type: number
w_sani:
default: 0.1
type: number
w_sym:
default: 0.1
type: number
w_vdw:
default: 0.01
type: number
w_vean:
default: 0.1
type: number
w_xpcs:
default: 0.1
type: number
w_xrdc:
default: 0.1
type: number
w_zres:
default: 0.1
type: number
required: []
type: object
tomSchema: {}
uiSchema: {}
- category: sampling
description: HADDOCK3 Lightdock module.
id: lightdock
label: Run Lightdock as a HADDOCK3 module.
schema:
properties:
glowworms:
default: 200
type: number
ligand_active:
default: ''
type: string
ligand_chains:
default: B
type: string
ligand_passive:
default: ''
type: string
noh:
default: true
description: TODO
type: boolean
noxt:
default: true
description: TODO
type: boolean
receptor_active:
default: ''
type: string
receptor_chains:
default: A
type: string
receptor_passive:
default: ''
type: string
restraints:
default: false
description: TODO
type: boolean
scoring:
default: fastdfire
type: string
steps:
default: 100
type: number
swarms:
default: 400
type: number
top:
default: 10
type: number
required: []
type: object
tomSchema: {}
uiSchema: {}
- category: topology
description: HADDOCK3 module to create CNS all-atom topologies.
id: topoaa
label: Create and manage CNS all-atom topology.
schema:
properties:
autohis:
default: true
description: TODO
type: boolean
delenph:
default: true
description: TODO
type: boolean
iniseed:
default: 917
type: number
input:
properties:
mol1:
properties:
cg:
default: false
description: TODO
type: boolean
cyclicpept:
default: false
description: TODO
type: boolean
dna:
default: false
description: TODO
type: boolean
fix_origin:
default: false
description: TODO
type: boolean
hisd_1:
default: 0
type: number
hisd_10:
default: 0
type: number
hisd_2:
default: 0
type: number
hisd_3:
default: 0
type: number
hisd_4:
default: 0
type: number
hisd_5:
default: 0
type: number
hisd_6:
default: 0
type: number
hisd_7:
default: 0
type: number
hisd_8:
default: 0
type: number
hisd_9:
default: 0
type: number
hise_1:
default: 0
type: number
hise_10:
default: 0
type: number
hise_2:
default: 0
type: number
hise_3:
default: 0
type: number
hise_4:
default: 0
type: number
hise_5:
default: 0
type: number
hise_6:
default: 0
type: number
hise_7:
default: 0
type: number
hise_8:
default: 0
type: number
hise_9:
default: 0
type: number
nhisd:
default: 0
type: number
nhise:
default: 0
type: number
prot_segid:
default: A
type: string
shape:
default: false
description: TODO
type: boolean
required: []
type: object
mol10:
properties:
cg:
default: false
description: TODO
type: boolean
cyclicpept:
default: false
description: TODO
type: boolean
dna:
default: false
description: TODO
type: boolean
fix_origin:
default: false
description: TODO
type: boolean
hisd_1:
default: 0
type: number
hisd_10:
default: 0
type: number
hisd_2:
default: 0
type: number
hisd_3:
default: 0
type: number
hisd_4:
default: 0
type: number
hisd_5:
default: 0
type: number
hisd_6:
default: 0
type: number
hisd_7:
default: 0
type: number
hisd_8:
default: 0
type: number
hisd_9:
default: 0
type: number
hise_1:
default: 0
type: number
hise_10:
default: 0
type: number
hise_2:
default: 0
type: number
hise_3:
default: 0
type: number
hise_4:
default: 0
type: number
hise_5:
default: 0
type: number
hise_6:
default: 0
type: number
hise_7:
default: 0
type: number
hise_8:
default: 0
type: number
hise_9:
default: 0
type: number
nhisd:
default: 0
type: number
nhise:
default: 0
type: number
prot_segid:
default: J
type: string
shape:
default: false
description: TODO
type: boolean
required: []
type: object
mol11:
properties:
cg:
default: false
description: TODO
type: boolean
cyclicpept:
default: false
description: TODO
type: boolean
dna:
default: false
description: TODO
type: boolean
fix_origin:
default: false
description: TODO
type: boolean
hisd_1:
default: 0
type: number
hisd_10:
default: 0
type: number
hisd_2:
default: 0
type: number
hisd_3:
default: 0
type: number
hisd_4:
default: 0
type: number
hisd_5:
default: 0
type: number
hisd_6:
default: 0
type: number
hisd_7:
default: 0
type: number
hisd_8:
default: 0
type: number
hisd_9:
default: 0
type: number
hise_1:
default: 0
type: number
hise_10:
default: 0
type: number
hise_2:
default: 0
type: number
hise_3:
default: 0
type: number
hise_4:
default: 0
type: number
hise_5:
default: 0
type: number
hise_6:
default: 0
type: number
hise_7:
default: 0
type: number
hise_8:
default: 0
type: number
hise_9:
default: 0
type: number
nhisd:
default: 0
type: number
nhise:
default: 0
type: number
prot_segid:
default: K
type: string
shape:
default: false
description: TODO
type: boolean
required: []
type: object
mol12:
properties:
cg:
default: false
description: TODO
type: boolean
cyclicpept:
default: false
description: TODO
type: boolean
dna:
default: false
description: TODO
type: boolean
fix_origin:
default: false
description: TODO
type: boolean
hisd_1:
default: 0
type: number
hisd_10:
default: 0
type: number
hisd_2:
default: 0
type: number
hisd_3:
default: 0
type: number
hisd_4:
default: 0
type: number
hisd_5:
default: 0
type: number
hisd_6:
default: 0
type: number
hisd_7:
default: 0
type: number
hisd_8:
default: 0
type: number
hisd_9:
default: 0
type: number
hise_1:
default: 0
type: number
hise_10:
default: 0
type: number
hise_2:
default: 0
type: number
hise_3:
default: 0
type: number
hise_4:
default: 0
type: number
hise_5:
default: 0
type: number
hise_6:
default: 0
type: number
hise_7:
default: 0
type: number
hise_8:
default: 0
type: number
hise_9:
default: 0
type: number
nhisd:
default: 0
type: number
nhise:
default: 0
type: number
prot_segid:
default: L
type: string
shape:
default: false
description: TODO
type: boolean
required: []
type: object
mol13:
properties:
cg:
default: false
description: TODO
type: boolean
cyclicpept:
default: false
description: TODO
type: boolean
dna:
default: false
description: TODO
type: boolean
fix_origin:
default: false
description: TODO
type: boolean
hisd_1:
default: 0
type: number
hisd_10:
default: 0
type: number
hisd_2:
default: 0
type: number
hisd_3:
default: 0
type: number
hisd_4:
default: 0
type: number
hisd_5:
default: 0
type: number
hisd_6:
default: 0
type: number
hisd_7:
default: 0
type: number
hisd_8:
default: 0
type: number
hisd_9:
default: 0
type: number
hise_1:
default: 0
type: number
hise_10:
default: 0
type: number
hise_2:
default: 0
type: number
hise_3:
default: 0
type: number
hise_4:
default: 0
type: number
hise_5:
default: 0
type: number
hise_6:
default: 0
type: number
hise_7:
default: 0
type: number
hise_8:
default: 0
type: number
hise_9:
default: 0
type: number
nhisd:
default: 0
type: number
nhise:
default: 0
type: number
prot_segid:
default: M
type: string
shape:
default: false
description: TODO
type: boolean
required: []
type: object
mol14:
properties:
cg:
default: false
description: TODO
type: boolean
cyclicpept:
default: false
description: TODO
type: boolean
dna:
default: false
description: TODO
type: boolean
fix_origin:
default: false
description: TODO
type: boolean
hisd_1:
default: 0
type: number
hisd_10:
default: 0
type: number
hisd_2:
default: 0
type: number
hisd_3:
default: 0
type: number
hisd_4:
default: 0
type: number
hisd_5:
default: 0
type: number
hisd_6:
default: 0
type: number
hisd_7:
default: 0
type: number
hisd_8:
default: 0
type: number
hisd_9:
default: 0
type: number
hise_1:
default: 0
type: number
hise_10:
default: 0
type: number
hise_2:
default: 0
type: number
hise_3:
default: 0
type: number
hise_4:
default: 0
type: number
hise_5:
default: 0
type: number
hise_6:
default: 0
type: number
hise_7:
default: 0
type: number
hise_8:
default: 0
type: number
hise_9:
default: 0
type: number
nhisd:
default: 0
type: number
nhise:
default: 0
type: number
prot_segid:
default: N
type: string
shape:
default: false
description: TODO
type: boolean
required: []
type: object
mol15:
properties:
cg:
default: false
description: TODO
type: boolean
cyclicpept:
default: false
description: TODO
type: boolean
dna:
default: false
description: TODO
type: boolean
fix_origin:
default: false
description: TODO
type: boolean
hisd_1:
default: 0
type: number
hisd_10:
default: 0
type: number
hisd_2:
default: 0
type: number
hisd_3:
default: 0
type: number
hisd_4:
default: 0
type: number
hisd_5:
default: 0
type: number
hisd_6:
default: 0
type: number
hisd_7:
default: 0
type: number
hisd_8:
default: 0
type: number
hisd_9:
default: 0
type: number
hise_1:
default: 0
type: number
hise_10:
default: 0
type: number
hise_2:
default: 0
type: number
hise_3:
default: 0
type: number
hise_4:
default: 0
type: number
hise_5:
default: 0
type: number
hise_6:
default: 0
type: number
hise_7:
default: 0
type: number
hise_8:
default: 0
type: number
hise_9:
default: 0
type: number
nhisd:
default: 0
type: number
nhise:
default: 0
type: number
prot_segid:
default: O
type: string
shape:
default: false
description: TODO
type: boolean
required: []
type: object
mol16:
properties:
cg:
default: false
description: TODO
type: boolean
cyclicpept:
default: false
description: TODO
type: boolean
dna:
default: false
description: TODO
type: boolean
fix_origin:
default: false
description: TODO
type: boolean
hisd_1:
default: 0
type: number
hisd_10:
default: 0
type: number
hisd_2:
default: 0
type: number
hisd_3:
default: 0
type: number
hisd_4:
default: 0
type: number
hisd_5:
default: 0
type: number
hisd_6:
default: 0
type: number
hisd_7:
default: 0
type: number
hisd_8:
default: 0
type: number
hisd_9:
default: 0
type: number
hise_1:
default: 0
type: number
hise_10:
default: 0
type: number
hise_2:
default: 0
type: number
hise_3:
default: 0
type: number
hise_4:
default: 0
type: number
hise_5:
default: 0
type: number
hise_6:
default: 0
type: number
hise_7:
default: 0
type: number
hise_8:
default: 0
type: number
hise_9:
default: 0
type: number
nhisd:
default: 0
type: number
nhise:
default: 0
type: number
prot_segid:
default: P
type: string
shape:
default: false
description: TODO
type: boolean
required: []
type: object
mol17:
properties:
cg:
default: false
description: TODO
type: boolean
cyclicpept:
default: false
description: TODO
type: boolean
dna:
default: false
description: TODO
type: boolean
fix_origin:
default: false
description: TODO
type: boolean
hisd_1:
default: 0
type: number
hisd_10:
default: 0
type: number
hisd_2:
default: 0
type: number
hisd_3:
default: 0
type: number
hisd_4:
default: 0
type: number
hisd_5:
default: 0
type: number
hisd_6:
default: 0
type: number
hisd_7:
default: 0
type: number
hisd_8:
default: 0
type: number
hisd_9:
default: 0
type: number
hise_1:
default: 0
type: number
hise_10:
default: 0
type: number
hise_2:
default: 0
type: number
hise_3:
default: 0
type: number
hise_4:
default: 0
type: number
hise_5:
default: 0
type: number
hise_6:
default: 0
type: number
hise_7:
default: 0
type: number
hise_8:
default: 0
type: number
hise_9:
default: 0
type: number
nhisd:
default: 0
type: number
nhise:
default: 0
type: number
prot_segid:
default: Q
type: string
shape:
default: false
description: TODO
type: boolean
required: []
type: object
mol18:
properties:
cg:
default: false
description: TODO
type: boolean
cyclicpept:
default: false
description: TODO
type: boolean
dna:
default: false
description: TODO
type: boolean
fix_origin:
default: false
description: TODO
type: boolean
hisd_1:
default: 0
type: number
hisd_10:
default: 0
type: number
hisd_2:
default: 0
type: number
hisd_3:
default: 0
type: number
hisd_4:
default: 0
type: number
hisd_5:
default: 0
type: number
hisd_6:
default: 0
type: number
hisd_7:
default: 0
type: number
hisd_8:
default: 0
type: number
hisd_9:
default: 0
type: number
hise_1:
default: 0
type: number
hise_10:
default: 0
type: number
hise_2:
default: 0
type: number
hise_3:
default: 0
type: number
hise_4:
default: 0
type: number
hise_5:
default: 0
type: number
hise_6:
default: 0
type: number
hise_7:
default: 0
type: number
hise_8:
default: 0
type: number
hise_9:
default: 0
type: number
nhisd:
default: 0
type: number
nhise:
default: 0
type: number
prot_segid:
default: R
type: string
shape:
default: false
description: TODO
type: boolean
required: []
type: object
mol19:
properties:
cg:
default: false
description: TODO
type: boolean
cyclicpept:
default: false
description: TODO
type: boolean
dna:
default: false
description: TODO
type: boolean
fix_origin:
default: false
description: TODO
type: boolean
hisd_1:
default: 0
type: number
hisd_10:
default: 0
type: number
hisd_2:
default: 0
type: number
hisd_3:
default: 0
type: number
hisd_4:
default: 0
type: number
hisd_5:
default: 0
type: number
hisd_6:
default: 0
type: number
hisd_7:
default: 0
type: number
hisd_8:
default: 0
type: number
hisd_9:
default: 0
type: number
hise_1:
default: 0
type: number
hise_10:
default: 0
type: number
hise_2:
default: 0
type: number
hise_3:
default: 0
type: number
hise_4:
default: 0
type: number
hise_5:
default: 0
type: number
hise_6:
default: 0
type: number
hise_7:
default: 0
type: number
hise_8:
default: 0
type: number
hise_9:
default: 0
type: number
nhisd:
default: 0
type: number
nhise:
default: 0
type: number
prot_segid:
default: S
type: string
shape:
default: false
description: TODO
type: boolean
required: []
type: object
mol2:
properties:
cg:
default: false
description: TODO
type: boolean
cyclicpept:
default: false
description: TODO
type: boolean
dna:
default: false
description: TODO
type: boolean
fix_origin:
default: false
description: TODO
type: boolean
hisd_1:
default: 0
type: number
hisd_10:
default: 0
type: number
hisd_2:
default: 0
type: number
hisd_3:
default: 0
type: number
hisd_4:
default: 0
type: number
hisd_5:
default: 0
type: number
hisd_6:
default: 0
type: number
hisd_7:
default: 0
type: number
hisd_8:
default: 0
type: number
hisd_9:
default: 0
type: number
hise_1:
default: 0
type: number
hise_10:
default: 0
type: number
hise_2:
default: 0
type: number
hise_3:
default: 0
type: number
hise_4:
default: 0
type: number
hise_5:
default: 0
type: number
hise_6:
default: 0
type: number
hise_7:
default: 0
type: number
hise_8:
default: 0
type: number
hise_9:
default: 0
type: number
nhisd:
default: 0
type: number
nhise:
default: 0
type: number
prot_segid:
default: B
type: string
shape:
default: false
description: TODO
type: boolean
required: []
type: object
mol20:
properties:
cg:
default: false
description: TODO
type: boolean
cyclicpept:
default: false
description: TODO
type: boolean
dna:
default: false
description: TODO
type: boolean
fix_origin:
default: false
description: TODO
type: boolean
hisd_1:
default: 0
type: number
hisd_10:
default: 0
type: number
hisd_2:
default: 0
type: number
hisd_3:
default: 0
type: number
hisd_4:
default: 0
type: number
hisd_5:
default: 0
type: number
hisd_6:
default: 0
type: number
hisd_7:
default: 0
type: number
hisd_8:
default: 0
type: number
hisd_9:
default: 0
type: number
hise_1:
default: 0
type: number
hise_10:
default: 0
type: number
hise_2:
default: 0
type: number
hise_3:
default: 0
type: number
hise_4:
default: 0
type: number
hise_5:
default: 0
type: number
hise_6:
default: 0
type: number
hise_7:
default: 0
type: number
hise_8:
default: 0
type: number
hise_9:
default: 0
type: number
nhisd:
default: 0
type: number
nhise:
default: 0
type: number
prot_segid:
default: T
type: string
shape:
default: false
description: TODO
type: boolean
required: []
type: object
mol3:
properties:
cg:
default: false
description: TODO
type: boolean
cyclicpept:
default: false
description: TODO
type: boolean
dna:
default: false
description: TODO
type: boolean
fix_origin:
default: false
description: TODO
type: boolean
hisd_1:
default: 0
type: number
hisd_10:
default: 0
type: number
hisd_2:
default: 0
type: number
hisd_3:
default: 0
type: number
hisd_4:
default: 0
type: number
hisd_5:
default: 0
type: number
hisd_6:
default: 0
type: number
hisd_7:
default: 0
type: number
hisd_8:
default: 0
type: number
hisd_9:
default: 0
type: number
hise_1:
default: 0
type: number
hise_10:
default: 0
type: number
hise_2:
default: 0
type: number
hise_3:
default: 0
type: number
hise_4:
default: 0
type: number
hise_5:
default: 0
type: number
hise_6:
default: 0
type: number
hise_7:
default: 0
type: number
hise_8:
default: 0
type: number
hise_9:
default: 0
type: number
nhisd:
default: 0
type: number
nhise:
default: 0
type: number
prot_segid:
default: C
type: string
shape:
default: false
description: TODO
type: boolean
required: []
type: object
mol4:
properties:
cg:
default: false
description: TODO
type: boolean
cyclicpept:
default: false
description: TODO
type: boolean
dna:
default: false
description: TODO
type: boolean
fix_origin:
default: false
description: TODO
type: boolean
hisd_1:
default: 0
type: number
hisd_10:
default: 0
type: number
hisd_2:
default: 0
type: number
hisd_3:
default: 0
type: number
hisd_4:
default: 0
type: number
hisd_5:
default: 0
type: number
hisd_6:
default: 0
type: number
hisd_7:
default: 0
type: number
hisd_8:
default: 0
type: number
hisd_9:
default: 0
type: number
hise_1:
default: 0
type: number
hise_10:
default: 0
type: number
hise_2:
default: 0
type: number
hise_3:
default: 0
type: number
hise_4:
default: 0
type: number
hise_5:
default: 0
type: number
hise_6:
default: 0
type: number
hise_7:
default: 0
type: number
hise_8:
default: 0
type: number
hise_9:
default: 0
type: number
nhisd:
default: 0
type: number
nhise:
default: 0
type: number
prot_segid:
default: D
type: string
shape:
default: false
description: TODO
type: boolean
required: []
type: object
mol5:
properties:
cg:
default: false
description: TODO
type: boolean
cyclicpept:
default: false
description: TODO
type: boolean
dna:
default: false
description: TODO
type: boolean
fix_origin:
default: false
description: TODO
type: boolean
hisd_1:
default: 0
type: number
hisd_10:
default: 0
type: number
hisd_2:
default: 0
type: number
hisd_3:
default: 0
type: number
hisd_4:
default: 0
type: number
hisd_5:
default: 0
type: number
hisd_6:
default: 0
type: number
hisd_7:
default: 0
type: number
hisd_8:
default: 0
type: number
hisd_9:
default: 0
type: number
hise_1:
default: 0
type: number
hise_10:
default: 0
type: number
hise_2:
default: 0
type: number
hise_3:
default: 0
type: number
hise_4:
default: 0
type: number
hise_5:
default: 0
type: number
hise_6:
default: 0
type: number
hise_7:
default: 0
type: number
hise_8:
default: 0
type: number
hise_9:
default: 0
type: number
nhisd:
default: 0
type: number
nhise:
default: 0
type: number
prot_segid:
default: E
type: string
shape:
default: false
description: TODO
type: boolean
required: []
type: object
mol6:
properties:
cg:
default: false
description: TODO
type: boolean
cyclicpept:
default: false
description: TODO
type: boolean
dna:
default: false
description: TODO
type: boolean
fix_origin:
default: false
description: TODO
type: boolean
hisd_1:
default: 0
type: number
hisd_10:
default: 0
type: number
hisd_2:
default: 0
type: number
hisd_3:
default: 0
type: number
hisd_4:
default: 0
type: number
hisd_5:
default: 0
type: number
hisd_6:
default: 0
type: number
hisd_7:
default: 0
type: number
hisd_8:
default: 0
type: number
hisd_9:
default: 0
type: number
hise_1:
default: 0
type: number
hise_10:
default: 0
type: number
hise_2:
default: 0
type: number
hise_3:
default: 0
type: number
hise_4:
default: 0
type: number
hise_5:
default: 0
type: number
hise_6:
default: 0
type: number
hise_7:
default: 0
type: number
hise_8:
default: 0
type: number
hise_9:
default: 0
type: number
nhisd:
default: 0
type: number
nhise:
default: 0
type: number
prot_segid:
default: F
type: string
shape:
default: false
description: TODO
type: boolean
required: []
type: object
mol7:
properties:
cg:
default: false
description: TODO
type: boolean
cyclicpept:
default: false
description: TODO
type: boolean
dna:
default: false
description: TODO
type: boolean
fix_origin:
default: false
description: TODO
type: boolean
hisd_1:
default: 0
type: number
hisd_10:
default: 0
type: number
hisd_2:
default: 0
type: number
hisd_3:
default: 0
type: number
hisd_4:
default: 0
type: number
hisd_5:
default: 0
type: number
hisd_6:
default: 0
type: number
hisd_7:
default: 0
type: number
hisd_8:
default: 0
type: number
hisd_9:
default: 0
type: number
hise_1:
default: 0
type: number
hise_10:
default: 0
type: number
hise_2:
default: 0
type: number
hise_3:
default: 0
type: number
hise_4:
default: 0
type: number
hise_5:
default: 0
type: number
hise_6:
default: 0
type: number
hise_7:
default: 0
type: number
hise_8:
default: 0
type: number
hise_9:
default: 0
type: number
nhisd:
default: 0
type: number
nhise:
default: 0
type: number
prot_segid:
default: G
type: string
shape:
default: false
description: TODO
type: boolean
required: []
type: object
mol8:
properties:
cg:
default: false
description: TODO
type: boolean
cyclicpept:
default: false
description: TODO
type: boolean
dna:
default: false
description: TODO
type: boolean
fix_origin:
default: false
description: TODO
type: boolean
hisd_1:
default: 0
type: number
hisd_10:
default: 0
type: number
hisd_2:
default: 0
type: number
hisd_3:
default: 0
type: number
hisd_4:
default: 0
type: number
hisd_5:
default: 0
type: number
hisd_6:
default: 0
type: number
hisd_7:
default: 0
type: number
hisd_8:
default: 0
type: number
hisd_9:
default: 0
type: number
hise_1:
default: 0
type: number
hise_10:
default: 0
type: number
hise_2:
default: 0
type: number
hise_3:
default: 0
type: number
hise_4:
default: 0
type: number
hise_5:
default: 0
type: number
hise_6:
default: 0
type: number
hise_7:
default: 0
type: number
hise_8:
default: 0
type: number
hise_9:
default: 0
type: number
nhisd:
default: 0
type: number
nhise:
default: 0
type: number
prot_segid:
default: H
type: string
shape:
default: false
description: TODO
type: boolean
required: []
type: object
mol9:
properties:
cg:
default: false
description: TODO
type: boolean
cyclicpept:
default: false
description: TODO
type: boolean
dna:
default: false
description: TODO
type: boolean
fix_origin:
default: false
description: TODO
type: boolean
hisd_1:
default: 0
type: number
hisd_10:
default: 0
type: number
hisd_2:
default: 0
type: number
hisd_3:
default: 0
type: number
hisd_4:
default: 0
type: number
hisd_5:
default: 0
type: number
hisd_6:
default: 0
type: number
hisd_7:
default: 0
type: number
hisd_8:
default: 0
type: number
hisd_9:
default: 0
type: number
hise_1:
default: 0
type: number
hise_10:
default: 0
type: number
hise_2:
default: 0
type: number
hise_3:
default: 0
type: number
hise_4:
default: 0
type: number
hise_5:
default: 0
type: number
hise_6:
default: 0
type: number
hise_7:
default: 0
type: number
hise_8:
default: 0
type: number
hise_9:
default: 0
type: number
nhisd:
default: 0
type: number
nhise:
default: 0
type: number
prot_segid:
default: I
type: string
shape:
default: false
description: TODO
type: boolean
required: []
type: object
required: []
type: object
ligand_param_fname:
default: ''
type: string
ligand_top_fname:
default: ''
type: string
limit:
default: true
description: TODO
type: boolean
log_level:
default: verbose
type: string
randorien:
default: true
description: TODO
type: boolean
tolerance:
default: 0
type: number
required: []
type: object
tomSchema: {}
uiSchema: {}
- category: scoring
description: HADDOCK3 module to perform energy minimization scoring.
id: emscoring
label: HADDOCK3 scoring module.
schema:
properties:
dielec:
default: cdie
type: string
dihedflag:
default: true
description: TODO
type: boolean
elecflag:
default: true
description: TODO
type: boolean
epsilon:
default: 1
type: number
individualize:
default: true
description: TODO
type: boolean
ligand_param_fname:
default: ''
type: string
ligand_top_fname:
default: ''
type: string
log_level:
default: verbose
type: string
par_nonbonded:
default: OPLSX
type: string
shape_1:
default: false
description: TODO
type: boolean
shape_10:
default: false
description: TODO
type: boolean
shape_11:
default: false
description: TODO
type: boolean
shape_12:
default: false
description: TODO
type: boolean
shape_13:
default: false
description: TODO
type: boolean
shape_14:
default: false
description: TODO
type: boolean
shape_15:
default: false
description: TODO
type: boolean
shape_16:
default: false
description: TODO
type: boolean
shape_17:
default: false
description: TODO
type: boolean
shape_18:
default: false
description: TODO
type: boolean
shape_19:
default: false
description: TODO
type: boolean
shape_2:
default: false
description: TODO
type: boolean
shape_20:
default: false
description: TODO
type: boolean
shape_3:
default: false
description: TODO
type: boolean
shape_4:
default: false
description: TODO
type: boolean
shape_5:
default: false
description: TODO
type: boolean
shape_6:
default: false
description: TODO
type: boolean
shape_7:
default: false
description: TODO
type: boolean
shape_8:
default: false
description: TODO
type: boolean
shape_9:
default: false
description: TODO
type: boolean
tolerance:
default: 5
type: number
w_air:
default: 0.0
type: number
w_bsa:
default: 0.0
type: number
w_cdih:
default: 0.0
type: number
w_dani:
default: 0.0
type: number
w_deint:
default: 0.0
type: number
w_desolv:
default: 1.0
type: number
w_dist:
default: 0.0
type: number
w_elec:
default: 0.2
type: number
w_lcc:
default: 0.0
type: number
w_rg:
default: 0.0
type: number
w_sani:
default: 0.0
type: number
w_sym:
default: 0.0
type: number
w_vdw:
default: 1.0
type: number
w_vean:
default: 0.0
type: number
w_xpcs:
default: 0.0
type: number
w_xrdc:
default: 0.0
type: number
w_zres:
default: 0.0
type: number
required: []
type: object
tomSchema: {}
uiSchema: {}
- category: refinement
description: HADDOCK3 module for flexible refinement.
id: flexref
label: HADDOCK3 module for flexible refinement.
schema:
properties:
amb_cool1:
default: 10
type: number
amb_cool2:
default: 50
type: number
amb_cool3:
default: 50
type: number
amb_firstit:
default: 0
type: number
amb_hot:
default: 10
type: number
ambig_fname:
default: ''
type: string
asy_cool1:
default: 1.0
type: number
asy_cool2:
default: 0.1
type: number
asy_cool3:
default: 0.1
type: number
asy_hot:
default: 1.0
type: number
c2sym_end1_1:
default: ''
type: string
c2sym_end1_10:
default: ''
type: string
c2sym_end1_2:
default: ''
type: string
c2sym_end1_3:
default: ''
type: string
c2sym_end1_4:
default: ''
type: string
c2sym_end1_5:
default: ''
type: string
c2sym_end1_6:
default: ''
type: string
c2sym_end1_7:
default: ''
type: string
c2sym_end1_8:
default: ''
type: string
c2sym_end1_9:
default: ''
type: string
c2sym_end2_1:
default: ''
type: string
c2sym_end2_10:
default: ''
type: string
c2sym_end2_2:
default: ''
type: string
c2sym_end2_3:
default: ''
type: string
c2sym_end2_4:
default: ''
type: string
c2sym_end2_5:
default: ''
type: string
c2sym_end2_6:
default: ''
type: string
c2sym_end2_7:
default: ''
type: string
c2sym_end2_8:
default: ''
type: string
c2sym_end2_9:
default: ''
type: string
c2sym_seg1_1:
default: ''
type: string
c2sym_seg1_10:
default: ''
type: string
c2sym_seg1_2:
default: ''
type: string
c2sym_seg1_3:
default: ''
type: string
c2sym_seg1_4:
default: ''
type: string
c2sym_seg1_5:
default: ''
type: string
c2sym_seg1_6:
default: ''
type: string
c2sym_seg1_7:
default: ''
type: string
c2sym_seg1_8:
default: ''
type: string
c2sym_seg1_9:
default: ''
type: string
c2sym_seg2_1:
default: ''
type: string
c2sym_seg2_10:
default: ''
type: string
c2sym_seg2_2:
default: ''
type: string
c2sym_seg2_3:
default: ''
type: string
c2sym_seg2_4:
default: ''
type: string
c2sym_seg2_5:
default: ''
type: string
c2sym_seg2_6:
default: ''
type: string
c2sym_seg2_7:
default: ''
type: string
c2sym_seg2_8:
default: ''
type: string
c2sym_seg2_9:
default: ''
type: string
c2sym_sta1_1:
default: ''
type: string
c2sym_sta1_10:
default: ''
type: string
c2sym_sta1_2:
default: ''
type: string
c2sym_sta1_3:
default: ''
type: string
c2sym_sta1_4:
default: ''
type: string
c2sym_sta1_5:
default: ''
type: string
c2sym_sta1_6:
default: ''
type: string
c2sym_sta1_7:
default: ''
type: string
c2sym_sta1_8:
default: ''
type: string
c2sym_sta1_9:
default: ''
type: string
c2sym_sta2_1:
default: ''
type: string
c2sym_sta2_10:
default: ''
type: string
c2sym_sta2_2:
default: ''
type: string
c2sym_sta2_3:
default: ''
type: string
c2sym_sta2_4:
default: ''
type: string
c2sym_sta2_5:
default: ''
type: string
c2sym_sta2_6:
default: ''
type: string
c2sym_sta2_7:
default: ''
type: string
c2sym_sta2_8:
default: ''
type: string
c2sym_sta2_9:
default: ''
type: string
c3sym_end1_1:
default: ''
type: string
c3sym_end1_2:
default: ''
type: string
c3sym_end2_1:
default: ''
type: string
c3sym_end2_2:
default: ''
type: string
c3sym_end3_1:
default: ''
type: string
c3sym_end3_2:
default: ''
type: string
c3sym_seg1_1:
default: ''
type: string
c3sym_seg1_2:
default: ''
type: string
c3sym_seg2_1:
default: ''
type: string
c3sym_seg2_2:
default: ''
type: string
c3sym_seg3_1:
default: ''
type: string
c3sym_seg3_2:
default: ''
type: string
c3sym_sta1_1:
default: ''
type: string
c3sym_sta1_2:
default: ''
type: string
c3sym_sta2_1:
default: ''
type: string
c3sym_sta2_2:
default: ''
type: string
c3sym_sta3_1:
default: ''
type: string
c3sym_sta3_2:
default: ''
type: string
c4sym_end1_1:
default: ''
type: string
c4sym_end1_2:
default: ''
type: string
c4sym_end2_1:
default: ''
type: string
c4sym_end2_2:
default: ''
type: string
c4sym_end3_1:
default: ''
type: string
c4sym_end3_2:
default: ''
type: string
c4sym_end4_1:
default: ''
type: string
c4sym_end4_2:
default: ''
type: string
c4sym_seg1_1:
default: ''
type: string
c4sym_seg1_2:
default: ''
type: string
c4sym_seg2_1:
default: ''
type: string
c4sym_seg2_2:
default: ''
type: string
c4sym_seg3_1:
default: ''
type: string
c4sym_seg3_2:
default: ''
type: string
c4sym_seg4_1:
default: ''
type: string
c4sym_seg4_2:
default: ''
type: string
c4sym_sta1_1:
default: ''
type: string
c4sym_sta1_2:
default: ''
type: string
c4sym_sta2_1:
default: ''
type: string
c4sym_sta2_2:
default: ''
type: string
c4sym_sta3_1:
default: ''
type: string
c4sym_sta3_2:
default: ''
type: string
c4sym_sta4_1:
default: ''
type: string
c4sym_sta4_2:
default: ''
type: string
c5sym_end1_1:
default: ''
type: string
c5sym_end1_2:
default: ''
type: string
c5sym_end2_1:
default: ''
type: string
c5sym_end2_2:
default: ''
type: string
c5sym_end3_1:
default: ''
type: string
c5sym_end3_2:
default: ''
type: string
c5sym_end4_1:
default: ''
type: string
c5sym_end4_2:
default: ''
type: string
c5sym_end5_1:
default: ''
type: string
c5sym_end5_2:
default: ''
type: string
c5sym_seg1_1:
default: ''
type: string
c5sym_seg1_2:
default: ''
type: string
c5sym_seg2_1:
default: ''
type: string
c5sym_seg2_2:
default: ''
type: string
c5sym_seg3_1:
default: ''
type: string
c5sym_seg3_2:
default: ''
type: string
c5sym_seg4_1:
default: ''
type: string
c5sym_seg4_2:
default: ''
type: string
c5sym_seg5_1:
default: ''
type: string
c5sym_seg5_2:
default: ''
type: string
c5sym_sta1_1:
default: ''
type: string
c5sym_sta1_2:
default: ''
type: string
c5sym_sta2_1:
default: ''
type: string
c5sym_sta2_2:
default: ''
type: string
c5sym_sta3_1:
default: ''
type: string
c5sym_sta3_2:
default: ''
type: string
c5sym_sta4_1:
default: ''
type: string
c5sym_sta4_2:
default: ''
type: string
c5sym_sta5_1:
default: ''
type: string
c5sym_sta5_2:
default: ''
type: string
c6sym_end1_1:
default: ''
type: string
c6sym_end2_1:
default: ''
type: string
c6sym_end3_1:
default: ''
type: string
c6sym_end4_1:
default: ''
type: string
c6sym_end5_1:
default: ''
type: string
c6sym_end6_1:
default: ''
type: string
c6sym_seg1_1:
default: ''
type: string
c6sym_seg2_1:
default: ''
type: string
c6sym_seg3_1:
default: ''
type: string
c6sym_seg4_1:
default: ''
type: string
c6sym_seg5_1:
default: ''
type: string
c6sym_seg6_1:
default: ''
type: string
c6sym_sta1_1:
default: ''
type: string
c6sym_sta2_1:
default: ''
type: string
c6sym_sta3_1:
default: ''
type: string
c6sym_sta4_1:
default: ''
type: string
c6sym_sta5_1:
default: ''
type: string
c6sym_sta6_1:
default: ''
type: string
cg_1:
default: false
description: TODO
type: boolean
cg_10:
default: false
description: TODO
type: boolean
cg_11:
default: false
description: TODO
type: boolean
cg_12:
default: false
description: TODO
type: boolean
cg_13:
default: false
description: TODO
type: boolean
cg_14:
default: false
description: TODO
type: boolean
cg_15:
default: false
description: TODO
type: boolean
cg_16:
default: false
description: TODO
type: boolean
cg_17:
default: false
description: TODO
type: boolean
cg_18:
default: false
description: TODO
type: boolean
cg_19:
default: false
description: TODO
type: boolean
cg_2:
default: false
description: TODO
type: boolean
cg_20:
default: false
description: TODO
type: boolean
cg_3:
default: false
description: TODO
type: boolean
cg_4:
default: false
description: TODO
type: boolean
cg_5:
default: false
description: TODO
type: boolean
cg_6:
default: false
description: TODO
type: boolean
cg_7:
default: false
description: TODO
type: boolean
cg_8:
default: false
description: TODO
type: boolean
cg_9:
default: false
description: TODO
type: boolean
cmrest:
default: false
description: TODO
type: boolean
cmtight:
default: false
description: TODO
type: boolean
cns_exe_9:
default: ''
type: string
cool1_steps:
default: 500
type: number
cool2_steps:
default: 1000
type: number
cool3_steps:
default: 1000
type: number
dielec:
default: rdie
type: string
dihe_fname:
default: ''
type: string
dihedflag:
default: true
description: TODO
type: boolean
dihedrals_cool1:
default: 5
type: number
dihedrals_cool2:
default: 50
type: number
dihedrals_cool3:
default: 200
type: number
dihedrals_hot:
default: 5
type: number
dihedrals_on:
default: false
description: TODO
type: boolean
dnarest_on:
default: false
description: TODO
type: boolean
elecflag:
default: true
description: TODO
type: boolean
end_fle_10_1:
default: ''
type: string
end_fle_10_2:
default: ''
type: string
end_fle_10_3:
default: ''
type: string
end_fle_10_4:
default: ''
type: string
end_fle_10_5:
default: ''
type: string
end_fle_11_1:
default: ''
type: string
end_fle_11_2:
default: ''
type: string
end_fle_11_3:
default: ''
type: string
end_fle_11_4:
default: ''
type: string
end_fle_11_5:
default: ''
type: string
end_fle_12_1:
default: ''
type: string
end_fle_12_2:
default: ''
type: string
end_fle_12_3:
default: ''
type: string
end_fle_12_4:
default: ''
type: string
end_fle_12_5:
default: ''
type: string
end_fle_13_1:
default: ''
type: string
end_fle_13_2:
default: ''
type: string
end_fle_13_3:
default: ''
type: string
end_fle_13_4:
default: ''
type: string
end_fle_13_5:
default: ''
type: string
end_fle_14_1:
default: ''
type: string
end_fle_14_2:
default: ''
type: string
end_fle_14_3:
default: ''
type: string
end_fle_14_4:
default: ''
type: string
end_fle_14_5:
default: ''
type: string
end_fle_15_1:
default: ''
type: string
end_fle_15_2:
default: ''
type: string
end_fle_15_3:
default: ''
type: string
end_fle_15_4:
default: ''
type: string
end_fle_15_5:
default: ''
type: string
end_fle_16_1:
default: ''
type: string
end_fle_16_2:
default: ''
type: string
end_fle_16_3:
default: ''
type: string
end_fle_16_4:
default: ''
type: string
end_fle_16_5:
default: ''
type: string
end_fle_17_1:
default: ''
type: string
end_fle_17_2:
default: ''
type: string
end_fle_17_3:
default: ''
type: string
end_fle_17_4:
default: ''
type: string
end_fle_17_5:
default: ''
type: string
end_fle_18_1:
default: ''
type: string
end_fle_18_2:
default: ''
type: string
end_fle_18_3:
default: ''
type: string
end_fle_18_4:
default: ''
type: string
end_fle_18_5:
default: ''
type: string
end_fle_19_1:
default: ''
type: string
end_fle_19_2:
default: ''
type: string
end_fle_19_3:
default: ''
type: string
end_fle_19_4:
default: ''
type: string
end_fle_19_5:
default: ''
type: string
end_fle_1_1:
default: ''
type: string
end_fle_1_2:
default: ''
type: string
end_fle_1_3:
default: ''
type: string
end_fle_1_4:
default: ''
type: string
end_fle_1_5:
default: ''
type: string
end_fle_20_1:
default: ''
type: string
end_fle_20_2:
default: ''
type: string
end_fle_20_3:
default: ''
type: string
end_fle_20_4:
default: ''
type: string
end_fle_20_5:
default: ''
type: string
end_fle_2_1:
default: ''
type: string
end_fle_2_2:
default: ''
type: string
end_fle_2_3:
default: ''
type: string
end_fle_2_4:
default: ''
type: string
end_fle_2_5:
default: ''
type: string
end_fle_3_1:
default: ''
type: string
end_fle_3_2:
default: ''
type: string
end_fle_3_3:
default: ''
type: string
end_fle_3_4:
default: ''
type: string
end_fle_3_5:
default: ''
type: string
end_fle_4_1:
default: ''
type: string
end_fle_4_2:
default: ''
type: string
end_fle_4_3:
default: ''
type: string
end_fle_4_4:
default: ''
type: string
end_fle_4_5:
default: ''
type: string
end_fle_5_1:
default: ''
type: string
end_fle_5_2:
default: ''
type: string
end_fle_5_3:
default: ''
type: string
end_fle_5_4:
default: ''
type: string
end_fle_5_5:
default: ''
type: string
end_fle_6_1:
default: ''
type: string
end_fle_6_2:
default: ''
type: string
end_fle_6_3:
default: ''
type: string
end_fle_6_4:
default: ''
type: string
end_fle_6_5:
default: ''
type: string
end_fle_7_1:
default: ''
type: string
end_fle_7_2:
default: ''
type: string
end_fle_7_3:
default: ''
type: string
end_fle_7_4:
default: ''
type: string
end_fle_7_5:
default: ''
type: string
end_fle_8_1:
default: ''
type: string
end_fle_8_2:
default: ''
type: string
end_fle_8_3:
default: ''
type: string
end_fle_8_4:
default: ''
type: string
end_fle_8_5:
default: ''
type: string
end_fle_9_1:
default: ''
type: string
end_fle_9_2:
default: ''
type: string
end_fle_9_3:
default: ''
type: string
end_fle_9_4:
default: ''
type: string
end_fle_9_5:
default: ''
type: string
end_seg_1:
default: ''
type: string
end_seg_10:
default: ''
type: string
end_seg_10_1:
default: ''
type: string
end_seg_10_10:
default: ''
type: string
end_seg_10_2:
default: ''
type: string
end_seg_10_3:
default: ''
type: string
end_seg_10_4:
default: ''
type: string
end_seg_10_5:
default: ''
type: string
end_seg_10_6:
default: ''
type: string
end_seg_10_7:
default: ''
type: string
end_seg_10_8:
default: ''
type: string
end_seg_10_9:
default: ''
type: string
end_seg_11_1:
default: ''
type: string
end_seg_11_10:
default: ''
type: string
end_seg_11_2:
default: ''
type: string
end_seg_11_3:
default: ''
type: string
end_seg_11_4:
default: ''
type: string
end_seg_11_5:
default: ''
type: string
end_seg_11_6:
default: ''
type: string
end_seg_11_7:
default: ''
type: string
end_seg_11_8:
default: ''
type: string
end_seg_11_9:
default: ''
type: string
end_seg_12_1:
default: ''
type: string
end_seg_12_10:
default: ''
type: string
end_seg_12_2:
default: ''
type: string
end_seg_12_3:
default: ''
type: string
end_seg_12_4:
default: ''
type: string
end_seg_12_5:
default: ''
type: string
end_seg_12_6:
default: ''
type: string
end_seg_12_7:
default: ''
type: string
end_seg_12_8:
default: ''
type: string
end_seg_12_9:
default: ''
type: string
end_seg_13_1:
default: ''
type: string
end_seg_13_10:
default: ''
type: string
end_seg_13_2:
default: ''
type: string
end_seg_13_3:
default: ''
type: string
end_seg_13_4:
default: ''
type: string
end_seg_13_5:
default: ''
type: string
end_seg_13_6:
default: ''
type: string
end_seg_13_7:
default: ''
type: string
end_seg_13_8:
default: ''
type: string
end_seg_13_9:
default: ''
type: string
end_seg_14_1:
default: ''
type: string
end_seg_14_10:
default: ''
type: string
end_seg_14_2:
default: ''
type: string
end_seg_14_3:
default: ''
type: string
end_seg_14_4:
default: ''
type: string
end_seg_14_5:
default: ''
type: string
end_seg_14_6:
default: ''
type: string
end_seg_14_7:
default: ''
type: string
end_seg_14_8:
default: ''
type: string
end_seg_14_9:
default: ''
type: string
end_seg_15_1:
default: ''
type: string
end_seg_15_10:
default: ''
type: string
end_seg_15_2:
default: ''
type: string
end_seg_15_3:
default: ''
type: string
end_seg_15_4:
default: ''
type: string
end_seg_15_5:
default: ''
type: string
end_seg_15_6:
default: ''
type: string
end_seg_15_7:
default: ''
type: string
end_seg_15_8:
default: ''
type: string
end_seg_15_9:
default: ''
type: string
end_seg_16_1:
default: ''
type: string
end_seg_16_10:
default: ''
type: string
end_seg_16_2:
default: ''
type: string
end_seg_16_3:
default: ''
type: string
end_seg_16_4:
default: ''
type: string
end_seg_16_5:
default: ''
type: string
end_seg_16_6:
default: ''
type: string
end_seg_16_7:
default: ''
type: string
end_seg_16_8:
default: ''
type: string
end_seg_16_9:
default: ''
type: string
end_seg_17_1:
default: ''
type: string
end_seg_17_10:
default: ''
type: string
end_seg_17_2:
default: ''
type: string
end_seg_17_3:
default: ''
type: string
end_seg_17_4:
default: ''
type: string
end_seg_17_5:
default: ''
type: string
end_seg_17_6:
default: ''
type: string
end_seg_17_7:
default: ''
type: string
end_seg_17_8:
default: ''
type: string
end_seg_17_9:
default: ''
type: string
end_seg_18_1:
default: ''
type: string
end_seg_18_10:
default: ''
type: string
end_seg_18_2:
default: ''
type: string
end_seg_18_3:
default: ''
type: string
end_seg_18_4:
default: ''
type: string
end_seg_18_5:
default: ''
type: string
end_seg_18_6:
default: ''
type: string
end_seg_18_7:
default: ''
type: string
end_seg_18_8:
default: ''
type: string
end_seg_18_9:
default: ''
type: string
end_seg_19_1:
default: ''
type: string
end_seg_19_10:
default: ''
type: string
end_seg_19_2:
default: ''
type: string
end_seg_19_3:
default: ''
type: string
end_seg_19_4:
default: ''
type: string
end_seg_19_5:
default: ''
type: string
end_seg_19_6:
default: ''
type: string
end_seg_19_7:
default: ''
type: string
end_seg_19_8:
default: ''
type: string
end_seg_19_9:
default: ''
type: string
end_seg_1_1:
default: ''
type: string
end_seg_1_10:
default: ''
type: string
end_seg_1_2:
default: ''
type: string
end_seg_1_3:
default: ''
type: string
end_seg_1_4:
default: ''
type: string
end_seg_1_5:
default: ''
type: string
end_seg_1_6:
default: ''
type: string
end_seg_1_7:
default: ''
type: string
end_seg_1_8:
default: ''
type: string
end_seg_1_9:
default: ''
type: string
end_seg_2:
default: ''
type: string
end_seg_20_1:
default: ''
type: string
end_seg_20_10:
default: ''
type: string
end_seg_20_2:
default: ''
type: string
end_seg_20_3:
default: ''
type: string
end_seg_20_4:
default: ''
type: string
end_seg_20_5:
default: ''
type: string
end_seg_20_6:
default: ''
type: string
end_seg_20_7:
default: ''
type: string
end_seg_20_8:
default: ''
type: string
end_seg_20_9:
default: ''
type: string
end_seg_2_1:
default: ''
type: string
end_seg_2_10:
default: ''
type: string
end_seg_2_2:
default: ''
type: string
end_seg_2_3:
default: ''
type: string
end_seg_2_4:
default: ''
type: string
end_seg_2_5:
default: ''
type: string
end_seg_2_6:
default: ''
type: string
end_seg_2_7:
default: ''
type: string
end_seg_2_8:
default: ''
type: string
end_seg_2_9:
default: ''
type: string
end_seg_3:
default: ''
type: string
end_seg_3_1:
default: ''
type: string
end_seg_3_10:
default: ''
type: string
end_seg_3_2:
default: ''
type: string
end_seg_3_3:
default: ''
type: string
end_seg_3_4:
default: ''
type: string
end_seg_3_5:
default: ''
type: string
end_seg_3_6:
default: ''
type: string
end_seg_3_7:
default: ''
type: string
end_seg_3_8:
default: ''
type: string
end_seg_3_9:
default: ''
type: string
end_seg_4:
default: ''
type: string
end_seg_4_1:
default: ''
type: string
end_seg_4_10:
default: ''
type: string
end_seg_4_2:
default: ''
type: string
end_seg_4_3:
default: ''
type: string
end_seg_4_4:
default: ''
type: string
end_seg_4_5:
default: ''
type: string
end_seg_4_6:
default: ''
type: string
end_seg_4_7:
default: ''
type: string
end_seg_4_8:
default: ''
type: string
end_seg_4_9:
default: ''
type: string
end_seg_5:
default: ''
type: string
end_seg_5_1:
default: ''
type: string
end_seg_5_10:
default: ''
type: string
end_seg_5_2:
default: ''
type: string
end_seg_5_3:
default: ''
type: string
end_seg_5_4:
default: ''
type: string
end_seg_5_5:
default: ''
type: string
end_seg_5_6:
default: ''
type: string
end_seg_5_7:
default: ''
type: string
end_seg_5_8:
default: ''
type: string
end_seg_5_9:
default: ''
type: string
end_seg_6:
default: ''
type: string
end_seg_7:
default: ''
type: string
end_seg_7_1:
default: ''
type: string
end_seg_7_10:
default: ''
type: string
end_seg_7_2:
default: ''
type: string
end_seg_7_3:
default: ''
type: string
end_seg_7_4:
default: ''
type: string
end_seg_7_5:
default: ''
type: string
end_seg_7_6:
default: ''
type: string
end_seg_7_7:
default: ''
type: string
end_seg_7_8:
default: ''
type: string
end_seg_7_9:
default: ''
type: string
end_seg_8:
default: ''
type: string
end_seg_8_1:
default: ''
type: string
end_seg_8_10:
default: ''
type: string
end_seg_8_2:
default: ''
type: string
end_seg_8_3:
default: ''
type: string
end_seg_8_4:
default: ''
type: string
end_seg_8_5:
default: ''
type: string
end_seg_8_6:
default: ''
type: string
end_seg_8_7:
default: ''
type: string
end_seg_8_8:
default: ''
type: string
end_seg_8_9:
default: ''
type: string
end_seg_9:
default: ''
type: string
end_seg_9_1:
default: ''
type: string
end_seg_9_10:
default: ''
type: string
end_seg_9_2:
default: ''
type: string
end_seg_9_3:
default: ''
type: string
end_seg_9_4:
default: ''
type: string
end_seg_9_5:
default: ''
type: string
end_seg_9_6:
default: ''
type: string
end_seg_9_7:
default: ''
type: string
end_seg_9_8:
default: ''
type: string
end_seg_9_9:
default: ''
type: string
epsilon:
default: 1.0
type: number
error_dih:
default: 10
type: number
fin_cool2:
default: 1.0
type: number
fin_cool3:
default: 1.0
type: number
fin_rigid:
default: 0.001
type: number
fix_origin_1:
default: false
description: TODO
type: boolean
fix_origin_10:
default: false
description: TODO
type: boolean
fix_origin_11:
default: false
description: TODO
type: boolean
fix_origin_12:
default: false
description: TODO
type: boolean
fix_origin_13:
default: false
description: TODO
type: boolean
fix_origin_14:
default: false
description: TODO
type: boolean
fix_origin_15:
default: false
description: TODO
type: boolean
fix_origin_16:
default: false
description: TODO
type: boolean
fix_origin_17:
default: false
description: TODO
type: boolean
fix_origin_18:
default: false
description: TODO
type: boolean
fix_origin_19:
default: false
description: TODO
type: boolean
fix_origin_2:
default: false
description: TODO
type: boolean
fix_origin_20:
default: false
description: TODO
type: boolean
fix_origin_3:
default: false
description: TODO
type: boolean
fix_origin_4:
default: false
description: TODO
type: boolean
fix_origin_5:
default: false
description: TODO
type: boolean
fix_origin_6:
default: false
description: TODO
type: boolean
fix_origin_7:
default: false
description: TODO
type: boolean
fix_origin_8:
default: false
description: TODO
type: boolean
fix_origin_9:
default: false
description: TODO
type: boolean
hbond_cool1:
default: 10
type: number
hbond_cool2:
default: 50
type: number
hbond_cool3:
default: 50
type: number
hbond_fname:
default: ''
type: string
hbond_hot:
default: 10
type: number
hbonds_on:
default: false
description: TODO
type: boolean
iniseed:
default: 917
type: number
init_cool2:
default: 0.001
type: number
init_cool3:
default: 0.05
type: number
init_rigid:
default: 0.001
type: number
initiosteps:
default: 500
type: number
int_10_1:
default: N.A.
type: string
int_10_10:
default: 1.0
type: number
int_10_11:
default: 1.0
type: number
int_10_12:
default: 1.0
type: number
int_10_13:
default: 1.0
type: number
int_10_14:
default: 1.0
type: number
int_10_15:
default: 1.0
type: number
int_10_16:
default: 1.0
type: number
int_10_17:
default: 1.0
type: number
int_10_18:
default: 1.0
type: number
int_10_19:
default: 1.0
type: number
int_10_2:
default: N.A.
type: string
int_10_20:
default: 1.0
type: number
int_10_3:
default: N.A.
type: string
int_10_4:
default: N.A.
type: string
int_10_5:
default: N.A.
type: string
int_10_6:
default: N.A.
type: string
int_10_7:
default: N.A.
type: string
int_10_8:
default: N.A.
type: string
int_10_9:
default: N.A.
type: string
int_11_1:
default: N.A.
type: string
int_11_10:
default: N.A.
type: string
int_11_11:
default: 1.0
type: number
int_11_12:
default: 1.0
type: number
int_11_13:
default: 1.0
type: number
int_11_14:
default: 1.0
type: number
int_11_15:
default: 1.0
type: number
int_11_16:
default: 1.0
type: number
int_11_17:
default: 1.0
type: number
int_11_18:
default: 1.0
type: number
int_11_19:
default: 1.0
type: number
int_11_2:
default: N.A.
type: string
int_11_20:
default: 1.0
type: number
int_11_3:
default: N.A.
type: string
int_11_4:
default: N.A.
type: string
int_11_5:
default: N.A.
type: string
int_11_6:
default: N.A.
type: string
int_11_7:
default: N.A.
type: string
int_11_8:
default: N.A.
type: string
int_11_9:
default: N.A.
type: string
int_12_1:
default: N.A.
type: string
int_12_10:
default: N.A.
type: string
int_12_11:
default: N.A.
type: string
int_12_12:
default: 1.0
type: number
int_12_13:
default: 1.0
type: number
int_12_14:
default: 1.0
type: number
int_12_15:
default: 1.0
type: number
int_12_16:
default: 1.0
type: number
int_12_17:
default: 1.0
type: number
int_12_18:
default: 1.0
type: number
int_12_19:
default: 1.0
type: number
int_12_2:
default: N.A.
type: string
int_12_20:
default: 1.0
type: number
int_12_3:
default: N.A.
type: string
int_12_4:
default: N.A.
type: string
int_12_5:
default: N.A.
type: string
int_12_6:
default: N.A.
type: string
int_12_7:
default: N.A.
type: string
int_12_8:
default: N.A.
type: string
int_12_9:
default: N.A.
type: string
int_13_1:
default: N.A.
type: string
int_13_10:
default: N.A.
type: string
int_13_11:
default: N.A.
type: string
int_13_12:
default: N.A.
type: string
int_13_13:
default: 1.0
type: number
int_13_14:
default: 1.0
type: number
int_13_15:
default: 1.0
type: number
int_13_16:
default: 1.0
type: number
int_13_17:
default: 1.0
type: number
int_13_18:
default: 1.0
type: number
int_13_19:
default: 1.0
type: number
int_13_2:
default: N.A.
type: string
int_13_20:
default: 1.0
type: number
int_13_3:
default: N.A.
type: string
int_13_4:
default: N.A.
type: string
int_13_5:
default: N.A.
type: string
int_13_6:
default: N.A.
type: string
int_13_7:
default: N.A.
type: string
int_13_8:
default: N.A.
type: string
int_13_9:
default: N.A.
type: string
int_14_1:
default: N.A.
type: string
int_14_10:
default: N.A.
type: string
int_14_11:
default: N.A.
type: string
int_14_12:
default: N.A.
type: string
int_14_13:
default: N.A.
type: string
int_14_14:
default: 1.0
type: number
int_14_15:
default: 1.0
type: number
int_14_16:
default: 1.0
type: number
int_14_17:
default: 1.0
type: number
int_14_18:
default: 1.0
type: number
int_14_19:
default: 1.0
type: number
int_14_2:
default: N.A.
type: string
int_14_20:
default: 1.0
type: number
int_14_3:
default: N.A.
type: string
int_14_4:
default: N.A.
type: string
int_14_5:
default: N.A.
type: string
int_14_6:
default: N.A.
type: string
int_14_7:
default: N.A.
type: string
int_14_8:
default: N.A.
type: string
int_14_9:
default: N.A.
type: string
int_15_10:
default: N.A.
type: string
int_15_11:
default: N.A.
type: string
int_15_12:
default: N.A.
type: string
int_15_13:
default: N.A.
type: string
int_15_14:
default: N.A.
type: string
int_15_15:
default: 1.0
type: number
int_15_16:
default: 1.0
type: number
int_15_17:
default: 1.0
type: number
int_15_18:
default: 1.0
type: number
int_15_19:
default: 1.0
type: number
int_15_2:
default: N.A.
type: string
int_15_20:
default: 1.0
type: number
int_15_3:
default: N.A.
type: string
int_15_4:
default: N.A.
type: string
int_15_5:
default: N.A.
type: string
int_15_6:
default: N.A.
type: string
int_15_7:
default: N.A.
type: string
int_15_8:
default: N.A.
type: string
int_15_9:
default: N.A.
type: string
int_16_1:
default: N.A.
type: string
int_16_10:
default: N.A.
type: string
int_16_11:
default: N.A.
type: string
int_16_12:
default: N.A.
type: string
int_16_13:
default: N.A.
type: string
int_16_14:
default: N.A.
type: string
int_16_15:
default: N.A.
type: string
int_16_16:
default: 1.0
type: number
int_16_17:
default: 1.0
type: number
int_16_18:
default: 1.0
type: number
int_16_19:
default: 1.0
type: number
int_16_2:
default: N.A.
type: string
int_16_20:
default: 1.0
type: number
int_16_3:
default: N.A.
type: string
int_16_4:
default: N.A.
type: string
int_16_5:
default: N.A.
type: string
int_16_6:
default: N.A.
type: string
int_16_7:
default: N.A.
type: string
int_16_8:
default: N.A.
type: string
int_16_9:
default: N.A.
type: string
int_17_1:
default: N.A.
type: string
int_17_10:
default: N.A.
type: string
int_17_11:
default: N.A.
type: string
int_17_12:
default: N.A.
type: string
int_17_13:
default: N.A.
type: string
int_17_14:
default: N.A.
type: string
int_17_15:
default: N.A.
type: string
int_17_16:
default: N.A.
type: string
int_17_17:
default: 1.0
type: number
int_17_18:
default: 1.0
type: number
int_17_19:
default: 1.0
type: number
int_17_2:
default: N.A.
type: string
int_17_20:
default: 1.0
type: number
int_17_3:
default: N.A.
type: string
int_17_4:
default: N.A.
type: string
int_17_5:
default: N.A.
type: string
int_17_6:
default: N.A.
type: string
int_17_7:
default: N.A.
type: string
int_17_8:
default: N.A.
type: string
int_17_9:
default: N.A.
type: string
int_18_1:
default: N.A.
type: string
int_18_10:
default: N.A.
type: string
int_18_11:
default: N.A.
type: string
int_18_12:
default: N.A.
type: string
int_18_13:
default: N.A.
type: string
int_18_14:
default: N.A.
type: string
int_18_15:
default: N.A.
type: string
int_18_16:
default: N.A.
type: string
int_18_17:
default: N.A.
type: string
int_18_18:
default: 1.0
type: number
int_18_19:
default: 1.0
type: number
int_18_2:
default: N.A.
type: string
int_18_20:
default: 1.0
type: number
int_18_3:
default: N.A.
type: string
int_18_4:
default: N.A.
type: string
int_18_5:
default: N.A.
type: string
int_18_6:
default: N.A.
type: string
int_18_7:
default: N.A.
type: string
int_18_8:
default: N.A.
type: string
int_18_9:
default: N.A.
type: string
int_19_1:
default: N.A.
type: string
int_19_10:
default: N.A.
type: string
int_19_11:
default: N.A.
type: string
int_19_12:
default: N.A.
type: string
int_19_13:
default: N.A.
type: string
int_19_14:
default: N.A.
type: string
int_19_15:
default: N.A.
type: string
int_19_16:
default: N.A.
type: string
int_19_17:
default: N.A.
type: string
int_19_18:
default: N.A.
type: string
int_19_19:
default: 1.0
type: number
int_19_2:
default: N.A.
type: string
int_19_20:
default: 1.0
type: number
int_19_3:
default: N.A.
type: string
int_19_4:
default: N.A.
type: string
int_19_5:
default: N.A.
type: string
int_19_6:
default: N.A.
type: string
int_19_7:
default: N.A.
type: string
int_19_8:
default: N.A.
type: string
int_19_9:
default: N.A.
type: string
int_1_1:
default: 1.0
type: number
int_1_10:
default: 1.0
type: number
int_1_11:
default: 1.0
type: number
int_1_12:
default: 1.0
type: number
int_1_13:
default: 1.0
type: number
int_1_14:
default: 1.0
type: number
int_1_15:
default: 1.0
type: number
int_1_16:
default: 1.0
type: number
int_1_17:
default: 1.0
type: number
int_1_18:
default: 1.0
type: number
int_1_19:
default: 1.0
type: number
int_1_2:
default: 1.0
type: number
int_1_20:
default: 1.0
type: number
int_1_3:
default: 1.0
type: number
int_1_4:
default: 1.0
type: number
int_1_5:
default: 1.0
type: number
int_1_6:
default: 1.0
type: number
int_1_7:
default: 1.0
type: number
int_1_8:
default: 1.0
type: number
int_1_9:
default: 1.0
type: number
int_20_1:
default: N.A.
type: string
int_20_10:
default: N.A.
type: string
int_20_11:
default: N.A.
type: string
int_20_12:
default: N.A.
type: string
int_20_13:
default: N.A.
type: string
int_20_14:
default: N.A.
type: string
int_20_15:
default: N.A.
type: string
int_20_16:
default: N.A.
type: string
int_20_17:
default: N.A.
type: string
int_20_18:
default: N.A.
type: string
int_20_19:
default: N.A.
type: string
int_20_2:
default: N.A.
type: string
int_20_20:
default: 1.0
type: number
int_20_3:
default: N.A.
type: string
int_20_4:
default: N.A.
type: string
int_20_5:
default: N.A.
type: string
int_20_6:
default: N.A.
type: string
int_20_7:
default: N.A.
type: string
int_20_8:
default: N.A.
type: string
int_20_9:
default: N.A.
type: string
int_2_1:
default: N.A.
type: string
int_2_10:
default: 1.0
type: number
int_2_11:
default: 1.0
type: number
int_2_12:
default: 1.0
type: number
int_2_13:
default: 1.0
type: number
int_2_14:
default: 1.0
type: number
int_2_15:
default: 1.0
type: number
int_2_16:
default: 1.0
type: number
int_2_17:
default: 1.0
type: number
int_2_18:
default: 1.0
type: number
int_2_19:
default: 1.0
type: number
int_2_2:
default: 1.0
type: number
int_2_20:
default: 1.0
type: number
int_2_3:
default: 1.0
type: number
int_2_4:
default: 1.0
type: number
int_2_5:
default: 1.0
type: number
int_2_6:
default: 1.0
type: number
int_2_7:
default: 1.0
type: number
int_2_8:
default: 1.0
type: number
int_2_9:
default: 1.0
type: number
int_3_1:
default: N.A.
type: string
int_3_10:
default: 1.0
type: number
int_3_11:
default: 1.0
type: number
int_3_12:
default: 1.0
type: number
int_3_13:
default: 1.0
type: number
int_3_14:
default: 1.0
type: number
int_3_15:
default: 1.0
type: number
int_3_16:
default: 1.0
type: number
int_3_17:
default: 1.0
type: number
int_3_18:
default: 1.0
type: number
int_3_19:
default: 1.0
type: number
int_3_2:
default: N.A.
type: string
int_3_20:
default: 1.0
type: number
int_3_3:
default: 1.0
type: number
int_3_4:
default: 1.0
type: number
int_3_5:
default: 1.0
type: number
int_3_6:
default: 1.0
type: number
int_3_7:
default: 1.0
type: number
int_3_8:
default: 1.0
type: number
int_3_9:
default: 1.0
type: number
int_4_1:
default: N.A.
type: string
int_4_10:
default: 1.0
type: number
int_4_11:
default: 1.0
type: number
int_4_12:
default: 1.0
type: number
int_4_13:
default: 1.0
type: number
int_4_14:
default: 1.0
type: number
int_4_15:
default: 1.0
type: number
int_4_16:
default: 1.0
type: number
int_4_17:
default: 1.0
type: number
int_4_18:
default: 1.0
type: number
int_4_19:
default: 1.0
type: number
int_4_2:
default: N.A.
type: string
int_4_20:
default: 1.0
type: number
int_4_3:
default: N.A.
type: string
int_4_4:
default: 1.0
type: number
int_4_5:
default: 1.0
type: number
int_4_6:
default: 1.0
type: number
int_4_7:
default: 1.0
type: number
int_4_8:
default: 1.0
type: number
int_4_9:
default: 1.0
type: number
int_5_1:
default: N.A.
type: string
int_5_10:
default: 1.0
type: number
int_5_11:
default: 1.0
type: number
int_5_12:
default: 1.0
type: number
int_5_13:
default: 1.0
type: number
int_5_14:
default: 1.0
type: number
int_5_15:
default: 1.0
type: number
int_5_16:
default: 1.0
type: number
int_5_17:
default: 1.0
type: number
int_5_18:
default: 1.0
type: number
int_5_19:
default: 1.0
type: number
int_5_2:
default: N.A.
type: string
int_5_20:
default: 1.0
type: number
int_5_3:
default: N.A.
type: string
int_5_4:
default: N.A.
type: string
int_5_5:
default: 1.0
type: number
int_5_6:
default: 1.0
type: number
int_5_7:
default: 1.0
type: number
int_5_8:
default: 1.0
type: number
int_5_9:
default: 1.0
type: number
int_6_1:
default: N.A.
type: string
int_6_10:
default: 1.0
type: number
int_6_11:
default: 1.0
type: number
int_6_12:
default: 1.0
type: number
int_6_13:
default: 1.0
type: number
int_6_14:
default: 1.0
type: number
int_6_15:
default: 1.0
type: number
int_6_16:
default: 1.0
type: number
int_6_17:
default: 1.0
type: number
int_6_18:
default: 1.0
type: number
int_6_19:
default: 1.0
type: number
int_6_2:
default: N.A.
type: string
int_6_20:
default: 1.0
type: number
int_6_3:
default: N.A.
type: string
int_6_4:
default: N.A.
type: string
int_6_5:
default: N.A.
type: string
int_6_6:
default: 1.0
type: number
int_6_7:
default: 1.0
type: number
int_6_8:
default: 1.0
type: number
int_6_9:
default: 1.0
type: number
int_7_1:
default: N.A.
type: string
int_7_10:
default: 1.0
type: number
int_7_11:
default: 1.0
type: number
int_7_12:
default: 1.0
type: number
int_7_13:
default: 1.0
type: number
int_7_14:
default: 1.0
type: number
int_7_15:
default: 1.0
type: number
int_7_16:
default: 1.0
type: number
int_7_17:
default: 1.0
type: number
int_7_18:
default: 1.0
type: number
int_7_19:
default: 1.0
type: number
int_7_2:
default: N.A.
type: string
int_7_20:
default: 1.0
type: number
int_7_3:
default: N.A.
type: string
int_7_4:
default: N.A.
type: string
int_7_5:
default: N.A.
type: string
int_7_6:
default: N.A.
type: string
int_7_7:
default: 1.0
type: number
int_7_8:
default: 1.0
type: number
int_7_9:
default: 1.0
type: number
int_8_1:
default: N.A.
type: string
int_8_10:
default: 1.0
type: number
int_8_11:
default: 1.0
type: number
int_8_12:
default: 1.0
type: number
int_8_13:
default: 1.0
type: number
int_8_14:
default: 1.0
type: number
int_8_15:
default: 1.0
type: number
int_8_16:
default: 1.0
type: number
int_8_17:
default: 1.0
type: number
int_8_18:
default: 1.0
type: number
int_8_19:
default: 1.0
type: number
int_8_2:
default: N.A.
type: string
int_8_20:
default: 1.0
type: number
int_8_3:
default: N.A.
type: string
int_8_4:
default: N.A.
type: string
int_8_5:
default: N.A.
type: string
int_8_6:
default: N.A.
type: string
int_8_7:
default: N.A.
type: string
int_8_8:
default: 1.0
type: number
int_8_9:
default: 1.0
type: number
int_9_1:
default: N.A.
type: string
int_9_10:
default: 1.0
type: number
int_9_11:
default: 1.0
type: number
int_9_12:
default: 1.0
type: number
int_9_13:
default: 1.0
type: number
int_9_14:
default: 1.0
type: number
int_9_15:
default: 1.0
type: number
int_9_16:
default: 1.0
type: number
int_9_17:
default: 1.0
type: number
int_9_18:
default: 1.0
type: number
int_9_19:
default: 1.0
type: number
int_9_2:
default: N.A.
type: string
int_9_20:
default: 1.0
type: number
int_9_3:
default: N.A.
type: string
int_9_4:
default: N.A.
type: string
int_9_5:
default: N.A.
type: string
int_9_6:
default: N.A.
type: string
int_9_7:
default: N.A.
type: string
int_9_8:
default: N.A.
type: string
int_9_9:
default: 1.0
type: number
inter_rigid:
default: 1.0
type: number
kcont:
default: 1.0
type: number
keepwater:
default: false
description: TODO
type: boolean
kncs:
default: 1.0
type: number
ksurf:
default: 1.0
type: number
ksym:
default: 10.0
type: number
ligand_param_fname:
default: ''
type: string
ligand_top_fname:
default: ''
type: string
log_level:
default: verbose
type: string
masy_cool1:
default: -1.0
type: number
masy_cool2:
default: -0.1
type: number
masy_cool3:
default: -0.1
type: number
masy_hot:
default: -1.0
type: number
mrswi_cool1:
default: 0.5
type: number
mrswi_cool2:
default: 0.5
type: number
mrswi_cool3:
default: 0.5
type: number
mrswi_hot:
default: 0.5
type: number
ncs_end1_1:
default: ''
type: string
ncs_end1_2:
default: ''
type: string
ncs_end1_3:
default: ''
type: string
ncs_end1_4:
default: ''
type: string
ncs_end1_5:
default: ''
type: string
ncs_end2_1:
default: ''
type: string
ncs_end2_2:
default: ''
type: string
ncs_end2_3:
default: ''
type: string
ncs_end2_4:
default: ''
type: string
ncs_end2_5:
default: ''
type: string
ncs_on:
default: false
description: TODO
type: boolean
ncs_seg1_1:
default: ''
type: string
ncs_seg1_2:
default: ''
type: string
ncs_seg1_3:
default: ''
type: string
ncs_seg1_4:
default: ''
type: string
ncs_seg1_5:
default: ''
type: string
ncs_seg2_1:
default: ''
type: string
ncs_seg2_2:
default: ''
type: string
ncs_seg2_3:
default: ''
type: string
ncs_seg2_4:
default: ''
type: string
ncs_seg2_5:
default: ''
type: string
ncs_sta1_1:
default: ''
type: string
ncs_sta1_2:
default: ''
type: string
ncs_sta1_3:
default: ''
type: string
ncs_sta1_4:
default: ''
type: string
ncs_sta1_5:
default: ''
type: string
ncs_sta2_1:
default: ''
type: string
ncs_sta2_2:
default: ''
type: string
ncs_sta2_3:
default: ''
type: string
ncs_sta2_4:
default: ''
type: string
ncs_sta2_5:
default: ''
type: string
ncvpart:
default: 2
type: number
nfle_1:
default: 0
type: number
nfle_10:
default: 0
type: number
nfle_11:
default: 0
type: number
nfle_12:
default: 0
type: number
nfle_13:
default: 0
type: number
nfle_14:
default: 0
type: number
nfle_15:
default: 0
type: number
nfle_16:
default: 0
type: number
nfle_17:
default: 0
type: number
nfle_18:
default: 0
type: number
nfle_19:
default: 0
type: number
nfle_2:
default: 0
type: number
nfle_20:
default: 0
type: number
nfle_3:
default: 0
type: number
nfle_4:
default: 0
type: number
nfle_5:
default: 0
type: number
nfle_6:
default: 0
type: number
nfle_7:
default: 0
type: number
nfle_8:
default: 0
type: number
nfle_9:
default: 0
type: number
noecv:
default: false
description: TODO
type: boolean
nseg_1:
default: -1
type: number
nseg_10:
default: -1
type: number
nseg_11:
default: -1
type: number
nseg_12:
default: -1
type: number
nseg_13:
default: -1
type: number
nseg_14:
default: -1
type: number
nseg_15:
default: -1
type: number
nseg_16:
default: -1
type: number
nseg_17:
default: -1
type: number
nseg_18:
default: -1
type: number
nseg_19:
default: -1
type: number
nseg_2:
default: -1
type: number
nseg_20:
default: -1
type: number
nseg_3:
default: -1
type: number
nseg_4:
default: -1
type: number
nseg_5:
default: -1
type: number
nseg_6:
default: -1
type: number
nseg_7:
default: -1
type: number
nseg_8:
default: -1
type: number
nseg_9:
default: -1
type: number
numc2sym:
default: 0
type: number
numc3sym:
default: 0
type: number
numc4sym:
default: 0
type: number
numc5sym:
default: 0
type: number
numc6sym:
default: 0
type: number
numncs:
default: 0
type: number
nums3sym:
default: 0
type: number
par_nonbonded:
default: OPLSX
type: string
prot_segid_1:
default: A
type: string
prot_segid_10:
default: J
type: string
prot_segid_11:
default: K
type: string
prot_segid_12:
default: L
type: string
prot_segid_13:
default: M
type: string
prot_segid_14:
default: N
type: string
prot_segid_15:
default: O
type: string
prot_segid_16:
default: P
type: string
prot_segid_17:
default: Q
type: string
prot_segid_18:
default: R
type: string
prot_segid_19:
default: S
type: string
prot_segid_2:
default: B
type: string
prot_segid_20:
default: T
type: string
prot_segid_3:
default: C
type: string
prot_segid_4:
default: D
type: string
prot_segid_5:
default: E
type: string
prot_segid_6:
default: F
type: string
prot_segid_7:
default: G
type: string
prot_segid_8:
default: H
type: string
prot_segid_9:
default: I
type: string
protein_ss_rest_all:
default: ''
type: string
protein_ss_restraints_alpha:
default: ''
type: string
protein_ss_restraints_alpha_beta:
default: ''
type: string
ranair:
default: false
description: TODO
type: boolean
rswi_cool1:
default: 0.5
type: number
rswi_cool2:
default: 0.5
type: number
rswi_cool3:
default: 0.5
type: number
rswi_hot:
default: 0.5
type: number
s3sym_end1_1:
default: ''
type: string
s3sym_end1_2:
default: ''
type: string
s3sym_end1_3:
default: ''
type: string
s3sym_end1_4:
default: ''
type: string
s3sym_end2_1:
default: ''
type: string
s3sym_end2_2:
default: ''
type: string
s3sym_end2_3:
default: ''
type: string
s3sym_end2_4:
default: ''
type: string
s3sym_end3_1:
default: ''
type: string
s3sym_end3_2:
default: ''
type: string
s3sym_end3_3:
default: ''
type: string
s3sym_end3_4:
default: ''
type: string
s3sym_seg1_1:
default: ''
type: string
s3sym_seg1_2:
default: ''
type: string
s3sym_seg1_3:
default: ''
type: string
s3sym_seg1_4:
default: ''
type: string
s3sym_seg2_1:
default: ''
type: string
s3sym_seg2_2:
default: ''
type: string
s3sym_seg2_3:
default: ''
type: string
s3sym_seg2_4:
default: ''
type: string
s3sym_seg3_1:
default: ''
type: string
s3sym_seg3_2:
default: ''
type: string
s3sym_seg3_3:
default: ''
type: string
s3sym_seg3_4:
default: ''
type: string
s3sym_sta1_1:
default: ''
type: string
s3sym_sta1_2:
default: ''
type: string
s3sym_sta1_3:
default: ''
type: string
s3sym_sta1_4:
default: ''
type: string
s3sym_sta2_1:
default: ''
type: string
s3sym_sta2_2:
default: ''
type: string
s3sym_sta2_3:
default: ''
type: string
s3sym_sta2_4:
default: ''
type: string
s3sym_sta3_1:
default: ''
type: string
s3sym_sta3_2:
default: ''
type: string
s3sym_sta3_3:
default: ''
type: string
s3sym_sta3_4:
default: ''
type: string
sampling_factor:
default: 1
type: number
shape_1:
default: false
description: TODO
type: boolean
shape_10:
default: false
description: TODO
type: boolean
shape_11:
default: false
description: TODO
type: boolean
shape_12:
default: false
description: TODO
type: boolean
shape_13:
default: false
description: TODO
type: boolean
shape_14:
default: false
description: TODO
type: boolean
shape_15:
default: false
description: TODO
type: boolean
shape_16:
default: false
description: TODO
type: boolean
shape_17:
default: false
description: TODO
type: boolean
shape_18:
default: false
description: TODO
type: boolean
shape_19:
default: false
description: TODO
type: boolean
shape_2:
default: false
description: TODO
type: boolean
shape_20:
default: false
description: TODO
type: boolean
shape_3:
default: false
description: TODO
type: boolean
shape_4:
default: false
description: TODO
type: boolean
shape_5:
default: false
description: TODO
type: boolean
shape_6:
default: false
description: TODO
type: boolean
shape_7:
default: false
description: TODO
type: boolean
shape_8:
default: false
description: TODO
type: boolean
shape_9:
default: false
description: TODO
type: boolean
ssdihed:
default: none
type: string
start_fle_10_1:
default: ''
type: string
start_fle_10_2:
default: ''
type: string
start_fle_10_3:
default: ''
type: string
start_fle_10_4:
default: ''
type: string
start_fle_10_5:
default: ''
type: string
start_fle_11_1:
default: ''
type: string
start_fle_11_2:
default: ''
type: string
start_fle_11_3:
default: ''
type: string
start_fle_11_4:
default: ''
type: string
start_fle_11_5:
default: ''
type: string
start_fle_12_1:
default: ''
type: string
start_fle_12_2:
default: ''
type: string
start_fle_12_3:
default: ''
type: string
start_fle_12_4:
default: ''
type: string
start_fle_12_5:
default: ''
type: string
start_fle_13_1:
default: ''
type: string
start_fle_13_2:
default: ''
type: string
start_fle_13_3:
default: ''
type: string
start_fle_13_4:
default: ''
type: string
start_fle_13_5:
default: ''
type: string
start_fle_14_1:
default: ''
type: string
start_fle_14_2:
default: ''
type: string
start_fle_14_3:
default: ''
type: string
start_fle_14_4:
default: ''
type: string
start_fle_14_5:
default: ''
type: string
start_fle_15_1:
default: ''
type: string
start_fle_15_2:
default: ''
type: string
start_fle_15_3:
default: ''
type: string
start_fle_15_4:
default: ''
type: string
start_fle_15_5:
default: ''
type: string
start_fle_16_1:
default: ''
type: string
start_fle_16_2:
default: ''
type: string
start_fle_16_3:
default: ''
type: string
start_fle_16_4:
default: ''
type: string
start_fle_16_5:
default: ''
type: string
start_fle_17_1:
default: ''
type: string
start_fle_17_2:
default: ''
type: string
start_fle_17_3:
default: ''
type: string
start_fle_17_4:
default: ''
type: string
start_fle_17_5:
default: ''
type: string
start_fle_18_1:
default: ''
type: string
start_fle_18_2:
default: ''
type: string
start_fle_18_3:
default: ''
type: string
start_fle_18_4:
default: ''
type: string
start_fle_18_5:
default: ''
type: string
start_fle_19_1:
default: ''
type: string
start_fle_19_2:
default: ''
type: string
start_fle_19_3:
default: ''
type: string
start_fle_19_4:
default: ''
type: string
start_fle_19_5:
default: ''
type: string
start_fle_1_1:
default: ''
type: string
start_fle_1_2:
default: ''
type: string
start_fle_1_3:
default: ''
type: string
start_fle_1_4:
default: ''
type: string
start_fle_1_5:
default: ''
type: string
start_fle_20_1:
default: ''
type: string
start_fle_20_2:
default: ''
type: string
start_fle_20_3:
default: ''
type: string
start_fle_20_4:
default: ''
type: string
start_fle_20_5:
default: ''
type: string
start_fle_2_1:
default: ''
type: string
start_fle_2_2:
default: ''
type: string
start_fle_2_3:
default: ''
type: string
start_fle_2_4:
default: ''
type: string
start_fle_2_5:
default: ''
type: string
start_fle_3_1:
default: ''
type: string
start_fle_3_2:
default: ''
type: string
start_fle_3_3:
default: ''
type: string
start_fle_3_4:
default: ''
type: string
start_fle_3_5:
default: ''
type: string
start_fle_4_1:
default: ''
type: string
start_fle_4_2:
default: ''
type: string
start_fle_4_3:
default: ''
type: string
start_fle_4_4:
default: ''
type: string
start_fle_4_5:
default: ''
type: string
start_fle_5_1:
default: ''
type: string
start_fle_5_2:
default: ''
type: string
start_fle_5_3:
default: ''
type: string
start_fle_5_4:
default: ''
type: string
start_fle_5_5:
default: ''
type: string
start_fle_6_1:
default: ''
type: string
start_fle_6_2:
default: ''
type: string
start_fle_6_3:
default: ''
type: string
start_fle_6_4:
default: ''
type: string
start_fle_6_5:
default: ''
type: string
start_fle_7_1:
default: ''
type: string
start_fle_7_2:
default: ''
type: string
start_fle_7_3:
default: ''
type: string
start_fle_7_4:
default: ''
type: string
start_fle_7_5:
default: ''
type: string
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default: ''
type: string
start_fle_8_2:
default: ''
type: string
start_fle_8_3:
default: ''
type: string
start_fle_8_4:
default: ''
type: string
start_fle_8_5:
default: ''
type: string
start_fle_9_1:
default: ''
type: string
start_fle_9_2:
default: ''
type: string
start_fle_9_3:
default: ''
type: string
start_fle_9_4:
default: ''
type: string
start_fle_9_5:
default: ''
type: string
start_seg_1:
default: ''
type: string
start_seg_10:
default: ''
type: string
start_seg_10_1:
default: ''
type: string
start_seg_10_10:
default: ''
type: string
start_seg_10_2:
default: ''
type: string
start_seg_10_3:
default: ''
type: string
start_seg_10_4:
default: ''
type: string
start_seg_10_5:
default: ''
type: string
start_seg_10_6:
default: ''
type: string
start_seg_10_7:
default: ''
type: string
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default: ''
type: string
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default: ''
type: string
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default: ''
type: string
start_seg_11_10:
default: ''
type: string
start_seg_11_2:
default: ''
type: string
start_seg_11_3:
default: ''
type: string
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default: ''
type: string
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default: ''
type: string
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default: ''
type: string
start_seg_11_7:
default: ''
type: string
start_seg_11_8:
default: ''
type: string
start_seg_11_9:
default: ''
type: string
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default: ''
type: string
start_seg_12_10:
default: ''
type: string
start_seg_12_2:
default: ''
type: string
start_seg_12_3:
default: ''
type: string
start_seg_12_4:
default: ''
type: string
start_seg_12_5:
default: ''
type: string
start_seg_12_6:
default: ''
type: string
start_seg_12_7:
default: ''
type: string
start_seg_12_8:
default: ''
type: string
start_seg_12_9:
default: ''
type: string
start_seg_13_1:
default: ''
type: string
start_seg_13_10:
default: ''
type: string
start_seg_13_2:
default: ''
type: string
start_seg_13_3:
default: ''
type: string
start_seg_13_4:
default: ''
type: string
start_seg_13_5:
default: ''
type: string
start_seg_13_6:
default: ''
type: string
start_seg_13_7:
default: ''
type: string
start_seg_13_8:
default: ''
type: string
start_seg_13_9:
default: ''
type: string
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default: ''
type: string
start_seg_14_10:
default: ''
type: string
start_seg_14_2:
default: ''
type: string
start_seg_14_3:
default: ''
type: string
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default: ''
type: string
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default: ''
type: string
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default: ''
type: string
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default: ''
type: string
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default: ''
type: string
start_seg_14_9:
default: ''
type: string
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default: ''
type: string
start_seg_15_10:
default: ''
type: string
start_seg_15_2:
default: ''
type: string
start_seg_15_3:
default: ''
type: string
start_seg_15_4:
default: ''
type: string
start_seg_15_5:
default: ''
type: string
start_seg_15_6:
default: ''
type: string
start_seg_15_7:
default: ''
type: string
start_seg_15_8:
default: ''
type: string
start_seg_15_9:
default: ''
type: string
start_seg_16_1:
default: ''
type: string
start_seg_16_10:
default: ''
type: string
start_seg_16_2:
default: ''
type: string
start_seg_16_3:
default: ''
type: string
start_seg_16_4:
default: ''
type: string
start_seg_16_5:
default: ''
type: string
start_seg_16_6:
default: ''
type: string
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default: ''
type: string
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default: ''
type: string
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default: ''
type: string
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default: ''
type: string
start_seg_17_10:
default: ''
type: string
start_seg_17_2:
default: ''
type: string
start_seg_17_3:
default: ''
type: string
start_seg_17_4:
default: ''
type: string
start_seg_17_5:
default: ''
type: string
start_seg_17_6:
default: ''
type: string
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default: ''
type: string
start_seg_17_8:
default: ''
type: string
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default: ''
type: string
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default: ''
type: string
start_seg_18_10:
default: ''
type: string
start_seg_18_2:
default: ''
type: string
start_seg_18_3:
default: ''
type: string
start_seg_18_4:
default: ''
type: string
start_seg_18_5:
default: ''
type: string
start_seg_18_6:
default: ''
type: string
start_seg_18_7:
default: ''
type: string
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default: ''
type: string
start_seg_18_9:
default: ''
type: string
start_seg_19_1:
default: ''
type: string
start_seg_19_10:
default: ''
type: string
start_seg_19_2:
default: ''
type: string
start_seg_19_3:
default: ''
type: string
start_seg_19_4:
default: ''
type: string
start_seg_19_5:
default: ''
type: string
start_seg_19_6:
default: ''
type: string
start_seg_19_7:
default: ''
type: string
start_seg_19_8:
default: ''
type: string
start_seg_19_9:
default: ''
type: string
start_seg_1_1:
default: ''
type: string
start_seg_1_10:
default: ''
type: string
start_seg_1_2:
default: ''
type: string
start_seg_1_3:
default: ''
type: string
start_seg_1_4:
default: ''
type: string
start_seg_1_5:
default: ''
type: string
start_seg_1_6:
default: ''
type: string
start_seg_1_7:
default: ''
type: string
start_seg_1_8:
default: ''
type: string
start_seg_1_9:
default: ''
type: string
start_seg_2:
default: ''
type: string
start_seg_20_1:
default: ''
type: string
start_seg_20_10:
default: ''
type: string
start_seg_20_2:
default: ''
type: string
start_seg_20_3:
default: ''
type: string
start_seg_20_4:
default: ''
type: string
start_seg_20_5:
default: ''
type: string
start_seg_20_6:
default: ''
type: string
start_seg_20_7:
default: ''
type: string
start_seg_20_8:
default: ''
type: string
start_seg_20_9:
default: ''
type: string
start_seg_2_1:
default: ''
type: string
start_seg_2_10:
default: ''
type: string
start_seg_2_2:
default: ''
type: string
start_seg_2_3:
default: ''
type: string
start_seg_2_4:
default: ''
type: string
start_seg_2_5:
default: ''
type: string
start_seg_2_6:
default: ''
type: string
start_seg_2_7:
default: ''
type: string
start_seg_2_8:
default: ''
type: string
start_seg_2_9:
default: ''
type: string
start_seg_3:
default: ''
type: string
start_seg_3_1:
default: ''
type: string
start_seg_3_10:
default: ''
type: string
start_seg_3_2:
default: ''
type: string
start_seg_3_3:
default: ''
type: string
start_seg_3_4:
default: ''
type: string
start_seg_3_5:
default: ''
type: string
start_seg_3_6:
default: ''
type: string
start_seg_3_7:
default: ''
type: string
start_seg_3_8:
default: ''
type: string
start_seg_3_9:
default: ''
type: string
start_seg_4:
default: ''
type: string
start_seg_4_1:
default: ''
type: string
start_seg_4_10:
default: ''
type: string
start_seg_4_2:
default: ''
type: string
start_seg_4_3:
default: ''
type: string
start_seg_4_4:
default: ''
type: string
start_seg_4_5:
default: ''
type: string
start_seg_4_6:
default: ''
type: string
start_seg_4_7:
default: ''
type: string
start_seg_4_8:
default: ''
type: string
start_seg_4_9:
default: ''
type: string
start_seg_5:
default: ''
type: string
start_seg_5_1:
default: ''
type: string
start_seg_5_10:
default: ''
type: string
start_seg_5_2:
default: ''
type: string
start_seg_5_3:
default: ''
type: string
start_seg_5_4:
default: ''
type: string
start_seg_5_5:
default: ''
type: string
start_seg_5_6:
default: ''
type: string
start_seg_5_7:
default: ''
type: string
start_seg_5_8:
default: ''
type: string
start_seg_5_9:
default: ''
type: string
start_seg_6:
default: ''
type: string
start_seg_7:
default: ''
type: string
start_seg_7_1:
default: ''
type: string
start_seg_7_10:
default: ''
type: string
start_seg_7_2:
default: ''
type: string
start_seg_7_3:
default: ''
type: string
start_seg_7_4:
default: ''
type: string
start_seg_7_5:
default: ''
type: string
start_seg_7_6:
default: ''
type: string
start_seg_7_7:
default: ''
type: string
start_seg_7_8:
default: ''
type: string
start_seg_7_9:
default: ''
type: string
start_seg_8:
default: ''
type: string
start_seg_8_1:
default: ''
type: string
start_seg_8_10:
default: ''
type: string
start_seg_8_2:
default: ''
type: string
start_seg_8_3:
default: ''
type: string
start_seg_8_4:
default: ''
type: string
start_seg_8_5:
default: ''
type: string
start_seg_8_6:
default: ''
type: string
start_seg_8_7:
default: ''
type: string
start_seg_8_8:
default: ''
type: string
start_seg_8_9:
default: ''
type: string
start_seg_9:
default: ''
type: string
start_seg_9_1:
default: ''
type: string
start_seg_9_10:
default: ''
type: string
start_seg_9_2:
default: ''
type: string
start_seg_9_3:
default: ''
type: string
start_seg_9_4:
default: ''
type: string
start_seg_9_5:
default: ''
type: string
start_seg_9_6:
default: ''
type: string
start_seg_9_7:
default: ''
type: string
start_seg_9_8:
default: ''
type: string
start_seg_9_9:
default: ''
type: string
surfrest:
default: false
description: TODO
type: boolean
sym_on:
default: false
description: TODO
type: boolean
tadfactor:
default: 8
type: number
tadfinal1_t:
default: 500
type: number
tadfinal2_t:
default: 50
type: number
tadfinal3_t:
default: 50
type: number
tadhigh_t:
default: 2000
type: number
tadinit1_t:
default: 2000
type: number
tadinit2_t:
default: 1000
type: number
tadinit3_t:
default: 1000
type: number
timestep:
default: 0.002
type: number
tolerance:
default: 5
type: number
transwater:
default: true
description: TODO
type: boolean
unamb_cool1:
default: 10
type: number
unamb_cool2:
default: 50
type: number
unamb_cool3:
default: 50
type: number
unamb_firstit:
default: 0
type: number
unamb_hot:
default: 10
type: number
unambig_fname:
default: ''
type: string
w_air:
default: 0.1
type: number
w_bsa:
default: -0.01
type: number
w_cdih:
default: 0.0
type: number
w_dani:
default: 0.1
type: number
w_deint:
default: 0.0
type: number
w_desolv:
default: 1.0
type: number
w_dist:
default: 0.1
type: number
w_elec:
default: 1.0
type: number
w_lcc:
default: -10000.0
type: number
w_rg:
default: 1.0
type: number
w_sani:
default: 0.1
type: number
w_sym:
default: 0.1
type: number
w_vdw:
default: 1.0
type: number
w_vean:
default: 0.1
type: number
w_xpcs:
default: 0.1
type: number
w_xrdc:
default: 0.1
type: number
w_zres:
default: 0.1
type: number
waterheatsteps:
default: 100
type: number
watersteps:
default: 1250
type: number
required: []
type: object
tomSchema: {}
uiSchema: {}
- category: refinement
description: HADDOCK3 module for water refinement.
id: mdref
label: HADDOCK3 module for water refinement.
schema:
properties:
amb_scale:
default: 50
type: number
ambig_fname:
default: ''
type: string
c2sym_end1_1:
default: ''
type: string
c2sym_end1_10:
default: ''
type: string
c2sym_end1_2:
default: ''
type: string
c2sym_end1_3:
default: ''
type: string
c2sym_end1_4:
default: ''
type: string
c2sym_end1_5:
default: ''
type: string
c2sym_end1_6:
default: ''
type: string
c2sym_end1_7:
default: ''
type: string
c2sym_end1_8:
default: ''
type: string
c2sym_end1_9:
default: ''
type: string
c2sym_end2_1:
default: ''
type: string
c2sym_end2_10:
default: ''
type: string
c2sym_end2_2:
default: ''
type: string
c2sym_end2_3:
default: ''
type: string
c2sym_end2_4:
default: ''
type: string
c2sym_end2_5:
default: ''
type: string
c2sym_end2_6:
default: ''
type: string
c2sym_end2_7:
default: ''
type: string
c2sym_end2_8:
default: ''
type: string
c2sym_end2_9:
default: ''
type: string
c2sym_seg1_1:
default: ''
type: string
c2sym_seg1_10:
default: ''
type: string
c2sym_seg1_2:
default: ''
type: string
c2sym_seg1_3:
default: ''
type: string
c2sym_seg1_4:
default: ''
type: string
c2sym_seg1_5:
default: ''
type: string
c2sym_seg1_6:
default: ''
type: string
c2sym_seg1_7:
default: ''
type: string
c2sym_seg1_8:
default: ''
type: string
c2sym_seg1_9:
default: ''
type: string
c2sym_seg2_1:
default: ''
type: string
c2sym_seg2_10:
default: ''
type: string
c2sym_seg2_2:
default: ''
type: string
c2sym_seg2_3:
default: ''
type: string
c2sym_seg2_4:
default: ''
type: string
c2sym_seg2_5:
default: ''
type: string
c2sym_seg2_6:
default: ''
type: string
c2sym_seg2_7:
default: ''
type: string
c2sym_seg2_8:
default: ''
type: string
c2sym_seg2_9:
default: ''
type: string
c2sym_sta1_1:
default: ''
type: string
c2sym_sta1_10:
default: ''
type: string
c2sym_sta1_2:
default: ''
type: string
c2sym_sta1_3:
default: ''
type: string
c2sym_sta1_4:
default: ''
type: string
c2sym_sta1_5:
default: ''
type: string
c2sym_sta1_6:
default: ''
type: string
c2sym_sta1_7:
default: ''
type: string
c2sym_sta1_8:
default: ''
type: string
c2sym_sta1_9:
default: ''
type: string
c2sym_sta2_1:
default: ''
type: string
c2sym_sta2_10:
default: ''
type: string
c2sym_sta2_2:
default: ''
type: string
c2sym_sta2_3:
default: ''
type: string
c2sym_sta2_4:
default: ''
type: string
c2sym_sta2_5:
default: ''
type: string
c2sym_sta2_6:
default: ''
type: string
c2sym_sta2_7:
default: ''
type: string
c2sym_sta2_8:
default: ''
type: string
c2sym_sta2_9:
default: ''
type: string
c3sym_end1_1:
default: ''
type: string
c3sym_end1_2:
default: ''
type: string
c3sym_end2_1:
default: ''
type: string
c3sym_end2_2:
default: ''
type: string
c3sym_end3_1:
default: ''
type: string
c3sym_end3_2:
default: ''
type: string
c3sym_seg1_1:
default: ''
type: string
c3sym_seg1_2:
default: ''
type: string
c3sym_seg2_1:
default: ''
type: string
c3sym_seg2_2:
default: ''
type: string
c3sym_seg3_1:
default: ''
type: string
c3sym_seg3_2:
default: ''
type: string
c3sym_sta1_1:
default: ''
type: string
c3sym_sta1_2:
default: ''
type: string
c3sym_sta2_1:
default: ''
type: string
c3sym_sta2_2:
default: ''
type: string
c3sym_sta3_1:
default: ''
type: string
c3sym_sta3_2:
default: ''
type: string
c4sym_end1_1:
default: ''
type: string
c4sym_end1_2:
default: ''
type: string
c4sym_end2_1:
default: ''
type: string
c4sym_end2_2:
default: ''
type: string
c4sym_end3_1:
default: ''
type: string
c4sym_end3_2:
default: ''
type: string
c4sym_end4_1:
default: ''
type: string
c4sym_end4_2:
default: ''
type: string
c4sym_seg1_1:
default: ''
type: string
c4sym_seg1_2:
default: ''
type: string
c4sym_seg2_1:
default: ''
type: string
c4sym_seg2_2:
default: ''
type: string
c4sym_seg3_1:
default: ''
type: string
c4sym_seg3_2:
default: ''
type: string
c4sym_seg4_1:
default: ''
type: string
c4sym_seg4_2:
default: ''
type: string
c4sym_sta1_1:
default: ''
type: string
c4sym_sta1_2:
default: ''
type: string
c4sym_sta2_1:
default: ''
type: string
c4sym_sta2_2:
default: ''
type: string
c4sym_sta3_1:
default: ''
type: string
c4sym_sta3_2:
default: ''
type: string
c4sym_sta4_1:
default: ''
type: string
c4sym_sta4_2:
default: ''
type: string
c5sym_end1_1:
default: ''
type: string
c5sym_end1_2:
default: ''
type: string
c5sym_end2_1:
default: ''
type: string
c5sym_end2_2:
default: ''
type: string
c5sym_end3_1:
default: ''
type: string
c5sym_end3_2:
default: ''
type: string
c5sym_end4_1:
default: ''
type: string
c5sym_end4_2:
default: ''
type: string
c5sym_end5_1:
default: ''
type: string
c5sym_end5_2:
default: ''
type: string
c5sym_seg1_1:
default: ''
type: string
c5sym_seg1_2:
default: ''
type: string
c5sym_seg2_1:
default: ''
type: string
c5sym_seg2_2:
default: ''
type: string
c5sym_seg3_1:
default: ''
type: string
c5sym_seg3_2:
default: ''
type: string
c5sym_seg4_1:
default: ''
type: string
c5sym_seg4_2:
default: ''
type: string
c5sym_seg5_1:
default: ''
type: string
c5sym_seg5_2:
default: ''
type: string
c5sym_sta1_1:
default: ''
type: string
c5sym_sta1_2:
default: ''
type: string
c5sym_sta2_1:
default: ''
type: string
c5sym_sta2_2:
default: ''
type: string
c5sym_sta3_1:
default: ''
type: string
c5sym_sta3_2:
default: ''
type: string
c5sym_sta4_1:
default: ''
type: string
c5sym_sta4_2:
default: ''
type: string
c5sym_sta5_1:
default: ''
type: string
c5sym_sta5_2:
default: ''
type: string
c6sym_end1_1:
default: ''
type: string
c6sym_end2_1:
default: ''
type: string
c6sym_end3_1:
default: ''
type: string
c6sym_end4_1:
default: ''
type: string
c6sym_end5_1:
default: ''
type: string
c6sym_end6_1:
default: ''
type: string
c6sym_seg1_1:
default: ''
type: string
c6sym_seg2_1:
default: ''
type: string
c6sym_seg3_1:
default: ''
type: string
c6sym_seg4_1:
default: ''
type: string
c6sym_seg5_1:
default: ''
type: string
c6sym_seg6_1:
default: ''
type: string
c6sym_sta1_1:
default: ''
type: string
c6sym_sta2_1:
default: ''
type: string
c6sym_sta3_1:
default: ''
type: string
c6sym_sta4_1:
default: ''
type: string
c6sym_sta5_1:
default: ''
type: string
c6sym_sta6_1:
default: ''
type: string
cmrest:
default: false
description: TODO
type: boolean
cmtight:
default: false
description: TODO
type: boolean
cns_exe_9:
default: ''
type: string
dielec:
default: rdie
type: string
dihe_fname:
default: ''
type: string
dihedflag:
default: true
description: TODO
type: boolean
dihedrals_on:
default: false
description: TODO
type: boolean
dihedrals_scale:
default: 200
type: number
dnarest_on:
default: false
description: TODO
type: boolean
elecflag:
default: true
description: TODO
type: boolean
end_fle_10_1:
default: ''
type: string
end_fle_10_2:
default: ''
type: string
end_fle_10_3:
default: ''
type: string
end_fle_10_4:
default: ''
type: string
end_fle_10_5:
default: ''
type: string
end_fle_11_1:
default: ''
type: string
end_fle_11_2:
default: ''
type: string
end_fle_11_3:
default: ''
type: string
end_fle_11_4:
default: ''
type: string
end_fle_11_5:
default: ''
type: string
end_fle_12_1:
default: ''
type: string
end_fle_12_2:
default: ''
type: string
end_fle_12_3:
default: ''
type: string
end_fle_12_4:
default: ''
type: string
end_fle_12_5:
default: ''
type: string
end_fle_13_1:
default: ''
type: string
end_fle_13_2:
default: ''
type: string
end_fle_13_3:
default: ''
type: string
end_fle_13_4:
default: ''
type: string
end_fle_13_5:
default: ''
type: string
end_fle_14_1:
default: ''
type: string
end_fle_14_2:
default: ''
type: string
end_fle_14_3:
default: ''
type: string
end_fle_14_4:
default: ''
type: string
end_fle_14_5:
default: ''
type: string
end_fle_15_1:
default: ''
type: string
end_fle_15_2:
default: ''
type: string
end_fle_15_3:
default: ''
type: string
end_fle_15_4:
default: ''
type: string
end_fle_15_5:
default: ''
type: string
end_fle_16_1:
default: ''
type: string
end_fle_16_2:
default: ''
type: string
end_fle_16_3:
default: ''
type: string
end_fle_16_4:
default: ''
type: string
end_fle_16_5:
default: ''
type: string
end_fle_17_1:
default: ''
type: string
end_fle_17_2:
default: ''
type: string
end_fle_17_3:
default: ''
type: string
end_fle_17_4:
default: ''
type: string
end_fle_17_5:
default: ''
type: string
end_fle_18_1:
default: ''
type: string
end_fle_18_2:
default: ''
type: string
end_fle_18_3:
default: ''
type: string
end_fle_18_4:
default: ''
type: string
end_fle_18_5:
default: ''
type: string
end_fle_19_1:
default: ''
type: string
end_fle_19_2:
default: ''
type: string
end_fle_19_3:
default: ''
type: string
end_fle_19_4:
default: ''
type: string
end_fle_19_5:
default: ''
type: string
end_fle_1_1:
default: ''
type: string
end_fle_1_2:
default: ''
type: string
end_fle_1_3:
default: ''
type: string
end_fle_1_4:
default: ''
type: string
end_fle_1_5:
default: ''
type: string
end_fle_20_1:
default: ''
type: string
end_fle_20_2:
default: ''
type: string
end_fle_20_3:
default: ''
type: string
end_fle_20_4:
default: ''
type: string
end_fle_20_5:
default: ''
type: string
end_fle_2_1:
default: ''
type: string
end_fle_2_2:
default: ''
type: string
end_fle_2_3:
default: ''
type: string
end_fle_2_4:
default: ''
type: string
end_fle_2_5:
default: ''
type: string
end_fle_3_1:
default: ''
type: string
end_fle_3_2:
default: ''
type: string
end_fle_3_3:
default: ''
type: string
end_fle_3_4:
default: ''
type: string
end_fle_3_5:
default: ''
type: string
end_fle_4_1:
default: ''
type: string
end_fle_4_2:
default: ''
type: string
end_fle_4_3:
default: ''
type: string
end_fle_4_4:
default: ''
type: string
end_fle_4_5:
default: ''
type: string
end_fle_5_1:
default: ''
type: string
end_fle_5_2:
default: ''
type: string
end_fle_5_3:
default: ''
type: string
end_fle_5_4:
default: ''
type: string
end_fle_5_5:
default: ''
type: string
end_fle_6_1:
default: ''
type: string
end_fle_6_2:
default: ''
type: string
end_fle_6_3:
default: ''
type: string
end_fle_6_4:
default: ''
type: string
end_fle_6_5:
default: ''
type: string
end_fle_7_1:
default: ''
type: string
end_fle_7_2:
default: ''
type: string
end_fle_7_3:
default: ''
type: string
end_fle_7_4:
default: ''
type: string
end_fle_7_5:
default: ''
type: string
end_fle_8_1:
default: ''
type: string
end_fle_8_2:
default: ''
type: string
end_fle_8_3:
default: ''
type: string
end_fle_8_4:
default: ''
type: string
end_fle_8_5:
default: ''
type: string
end_fle_9_1:
default: ''
type: string
end_fle_9_2:
default: ''
type: string
end_fle_9_3:
default: ''
type: string
end_fle_9_4:
default: ''
type: string
end_fle_9_5:
default: ''
type: string
end_seg_1:
default: ''
type: string
end_seg_10:
default: ''
type: string
end_seg_10_1:
default: ''
type: string
end_seg_10_10:
default: ''
type: string
end_seg_10_2:
default: ''
type: string
end_seg_10_3:
default: ''
type: string
end_seg_10_4:
default: ''
type: string
end_seg_10_5:
default: ''
type: string
end_seg_10_6:
default: ''
type: string
end_seg_10_7:
default: ''
type: string
end_seg_10_8:
default: ''
type: string
end_seg_10_9:
default: ''
type: string
end_seg_11_1:
default: ''
type: string
end_seg_11_10:
default: ''
type: string
end_seg_11_2:
default: ''
type: string
end_seg_11_3:
default: ''
type: string
end_seg_11_4:
default: ''
type: string
end_seg_11_5:
default: ''
type: string
end_seg_11_6:
default: ''
type: string
end_seg_11_7:
default: ''
type: string
end_seg_11_8:
default: ''
type: string
end_seg_11_9:
default: ''
type: string
end_seg_12_1:
default: ''
type: string
end_seg_12_10:
default: ''
type: string
end_seg_12_2:
default: ''
type: string
end_seg_12_3:
default: ''
type: string
end_seg_12_4:
default: ''
type: string
end_seg_12_5:
default: ''
type: string
end_seg_12_6:
default: ''
type: string
end_seg_12_7:
default: ''
type: string
end_seg_12_8:
default: ''
type: string
end_seg_12_9:
default: ''
type: string
end_seg_13_1:
default: ''
type: string
end_seg_13_10:
default: ''
type: string
end_seg_13_2:
default: ''
type: string
end_seg_13_3:
default: ''
type: string
end_seg_13_4:
default: ''
type: string
end_seg_13_5:
default: ''
type: string
end_seg_13_6:
default: ''
type: string
end_seg_13_7:
default: ''
type: string
end_seg_13_8:
default: ''
type: string
end_seg_13_9:
default: ''
type: string
end_seg_14_1:
default: ''
type: string
end_seg_14_10:
default: ''
type: string
end_seg_14_2:
default: ''
type: string
end_seg_14_3:
default: ''
type: string
end_seg_14_4:
default: ''
type: string
end_seg_14_5:
default: ''
type: string
end_seg_14_6:
default: ''
type: string
end_seg_14_7:
default: ''
type: string
end_seg_14_8:
default: ''
type: string
end_seg_14_9:
default: ''
type: string
end_seg_15_1:
default: ''
type: string
end_seg_15_10:
default: ''
type: string
end_seg_15_2:
default: ''
type: string
end_seg_15_3:
default: ''
type: string
end_seg_15_4:
default: ''
type: string
end_seg_15_5:
default: ''
type: string
end_seg_15_6:
default: ''
type: string
end_seg_15_7:
default: ''
type: string
end_seg_15_8:
default: ''
type: string
end_seg_15_9:
default: ''
type: string
end_seg_16_1:
default: ''
type: string
end_seg_16_10:
default: ''
type: string
end_seg_16_2:
default: ''
type: string
end_seg_16_3:
default: ''
type: string
end_seg_16_4:
default: ''
type: string
end_seg_16_5:
default: ''
type: string
end_seg_16_6:
default: ''
type: string
end_seg_16_7:
default: ''
type: string
end_seg_16_8:
default: ''
type: string
end_seg_16_9:
default: ''
type: string
end_seg_17_1:
default: ''
type: string
end_seg_17_10:
default: ''
type: string
end_seg_17_2:
default: ''
type: string
end_seg_17_3:
default: ''
type: string
end_seg_17_4:
default: ''
type: string
end_seg_17_5:
default: ''
type: string
end_seg_17_6:
default: ''
type: string
end_seg_17_7:
default: ''
type: string
end_seg_17_8:
default: ''
type: string
end_seg_17_9:
default: ''
type: string
end_seg_18_1:
default: ''
type: string
end_seg_18_10:
default: ''
type: string
end_seg_18_2:
default: ''
type: string
end_seg_18_3:
default: ''
type: string
end_seg_18_4:
default: ''
type: string
end_seg_18_5:
default: ''
type: string
end_seg_18_6:
default: ''
type: string
end_seg_18_7:
default: ''
type: string
end_seg_18_8:
default: ''
type: string
end_seg_18_9:
default: ''
type: string
end_seg_19_1:
default: ''
type: string
end_seg_19_10:
default: ''
type: string
end_seg_19_2:
default: ''
type: string
end_seg_19_3:
default: ''
type: string
end_seg_19_4:
default: ''
type: string
end_seg_19_5:
default: ''
type: string
end_seg_19_6:
default: ''
type: string
end_seg_19_7:
default: ''
type: string
end_seg_19_8:
default: ''
type: string
end_seg_19_9:
default: ''
type: string
end_seg_1_1:
default: ''
type: string
end_seg_1_10:
default: ''
type: string
end_seg_1_2:
default: ''
type: string
end_seg_1_3:
default: ''
type: string
end_seg_1_4:
default: ''
type: string
end_seg_1_5:
default: ''
type: string
end_seg_1_6:
default: ''
type: string
end_seg_1_7:
default: ''
type: string
end_seg_1_8:
default: ''
type: string
end_seg_1_9:
default: ''
type: string
end_seg_2:
default: ''
type: string
end_seg_20_1:
default: ''
type: string
end_seg_20_10:
default: ''
type: string
end_seg_20_2:
default: ''
type: string
end_seg_20_3:
default: ''
type: string
end_seg_20_4:
default: ''
type: string
end_seg_20_5:
default: ''
type: string
end_seg_20_6:
default: ''
type: string
end_seg_20_7:
default: ''
type: string
end_seg_20_8:
default: ''
type: string
end_seg_20_9:
default: ''
type: string
end_seg_2_1:
default: ''
type: string
end_seg_2_10:
default: ''
type: string
end_seg_2_2:
default: ''
type: string
end_seg_2_3:
default: ''
type: string
end_seg_2_4:
default: ''
type: string
end_seg_2_5:
default: ''
type: string
end_seg_2_6:
default: ''
type: string
end_seg_2_7:
default: ''
type: string
end_seg_2_8:
default: ''
type: string
end_seg_2_9:
default: ''
type: string
end_seg_3:
default: ''
type: string
end_seg_3_1:
default: ''
type: string
end_seg_3_10:
default: ''
type: string
end_seg_3_2:
default: ''
type: string
end_seg_3_3:
default: ''
type: string
end_seg_3_4:
default: ''
type: string
end_seg_3_5:
default: ''
type: string
end_seg_3_6:
default: ''
type: string
end_seg_3_7:
default: ''
type: string
end_seg_3_8:
default: ''
type: string
end_seg_3_9:
default: ''
type: string
end_seg_4:
default: ''
type: string
end_seg_4_1:
default: ''
type: string
end_seg_4_10:
default: ''
type: string
end_seg_4_2:
default: ''
type: string
end_seg_4_3:
default: ''
type: string
end_seg_4_4:
default: ''
type: string
end_seg_4_5:
default: ''
type: string
end_seg_4_6:
default: ''
type: string
end_seg_4_7:
default: ''
type: string
end_seg_4_8:
default: ''
type: string
end_seg_4_9:
default: ''
type: string
end_seg_5:
default: ''
type: string
end_seg_5_1:
default: ''
type: string
end_seg_5_10:
default: ''
type: string
end_seg_5_2:
default: ''
type: string
end_seg_5_3:
default: ''
type: string
end_seg_5_4:
default: ''
type: string
end_seg_5_5:
default: ''
type: string
end_seg_5_6:
default: ''
type: string
end_seg_5_7:
default: ''
type: string
end_seg_5_8:
default: ''
type: string
end_seg_5_9:
default: ''
type: string
end_seg_6:
default: ''
type: string
end_seg_7:
default: ''
type: string
end_seg_7_1:
default: ''
type: string
end_seg_7_10:
default: ''
type: string
end_seg_7_2:
default: ''
type: string
end_seg_7_3:
default: ''
type: string
end_seg_7_4:
default: ''
type: string
end_seg_7_5:
default: ''
type: string
end_seg_7_6:
default: ''
type: string
end_seg_7_7:
default: ''
type: string
end_seg_7_8:
default: ''
type: string
end_seg_7_9:
default: ''
type: string
end_seg_8:
default: ''
type: string
end_seg_8_1:
default: ''
type: string
end_seg_8_10:
default: ''
type: string
end_seg_8_2:
default: ''
type: string
end_seg_8_3:
default: ''
type: string
end_seg_8_4:
default: ''
type: string
end_seg_8_5:
default: ''
type: string
end_seg_8_6:
default: ''
type: string
end_seg_8_7:
default: ''
type: string
end_seg_8_8:
default: ''
type: string
end_seg_8_9:
default: ''
type: string
end_seg_9:
default: ''
type: string
end_seg_9_1:
default: ''
type: string
end_seg_9_10:
default: ''
type: string
end_seg_9_2:
default: ''
type: string
end_seg_9_3:
default: ''
type: string
end_seg_9_4:
default: ''
type: string
end_seg_9_5:
default: ''
type: string
end_seg_9_6:
default: ''
type: string
end_seg_9_7:
default: ''
type: string
end_seg_9_8:
default: ''
type: string
end_seg_9_9:
default: ''
type: string
epsilon:
default: 1.0
type: number
error_dih:
default: 10
type: number
fix_origin_1:
default: false
description: TODO
type: boolean
fix_origin_10:
default: false
description: TODO
type: boolean
fix_origin_11:
default: false
description: TODO
type: boolean
fix_origin_12:
default: false
description: TODO
type: boolean
fix_origin_13:
default: false
description: TODO
type: boolean
fix_origin_14:
default: false
description: TODO
type: boolean
fix_origin_15:
default: false
description: TODO
type: boolean
fix_origin_16:
default: false
description: TODO
type: boolean
fix_origin_17:
default: false
description: TODO
type: boolean
fix_origin_18:
default: false
description: TODO
type: boolean
fix_origin_19:
default: false
description: TODO
type: boolean
fix_origin_2:
default: false
description: TODO
type: boolean
fix_origin_20:
default: false
description: TODO
type: boolean
fix_origin_3:
default: false
description: TODO
type: boolean
fix_origin_4:
default: false
description: TODO
type: boolean
fix_origin_5:
default: false
description: TODO
type: boolean
fix_origin_6:
default: false
description: TODO
type: boolean
fix_origin_7:
default: false
description: TODO
type: boolean
fix_origin_8:
default: false
description: TODO
type: boolean
fix_origin_9:
default: false
description: TODO
type: boolean
hbond_fname:
default: ''
type: string
hbond_scale:
default: 50
type: number
hbonds_on:
default: false
description: TODO
type: boolean
iniseed:
default: 917
type: number
int_10_1:
default: N.A.
type: string
int_10_10:
default: 1.0
type: number
int_10_11:
default: 1.0
type: number
int_10_12:
default: 1.0
type: number
int_10_13:
default: 1.0
type: number
int_10_14:
default: 1.0
type: number
int_10_15:
default: 1.0
type: number
int_10_16:
default: 1.0
type: number
int_10_17:
default: 1.0
type: number
int_10_18:
default: 1.0
type: number
int_10_19:
default: 1.0
type: number
int_10_2:
default: N.A.
type: string
int_10_20:
default: 1.0
type: number
int_10_3:
default: N.A.
type: string
int_10_4:
default: N.A.
type: string
int_10_5:
default: N.A.
type: string
int_10_6:
default: N.A.
type: string
int_10_7:
default: N.A.
type: string
int_10_8:
default: N.A.
type: string
int_10_9:
default: N.A.
type: string
int_11_1:
default: N.A.
type: string
int_11_10:
default: N.A.
type: string
int_11_11:
default: 1.0
type: number
int_11_12:
default: 1.0
type: number
int_11_13:
default: 1.0
type: number
int_11_14:
default: 1.0
type: number
int_11_15:
default: 1.0
type: number
int_11_16:
default: 1.0
type: number
int_11_17:
default: 1.0
type: number
int_11_18:
default: 1.0
type: number
int_11_19:
default: 1.0
type: number
int_11_2:
default: N.A.
type: string
int_11_20:
default: 1.0
type: number
int_11_3:
default: N.A.
type: string
int_11_4:
default: N.A.
type: string
int_11_5:
default: N.A.
type: string
int_11_6:
default: N.A.
type: string
int_11_7:
default: N.A.
type: string
int_11_8:
default: N.A.
type: string
int_11_9:
default: N.A.
type: string
int_12_1:
default: N.A.
type: string
int_12_10:
default: N.A.
type: string
int_12_11:
default: N.A.
type: string
int_12_12:
default: 1.0
type: number
int_12_13:
default: 1.0
type: number
int_12_14:
default: 1.0
type: number
int_12_15:
default: 1.0
type: number
int_12_16:
default: 1.0
type: number
int_12_17:
default: 1.0
type: number
int_12_18:
default: 1.0
type: number
int_12_19:
default: 1.0
type: number
int_12_2:
default: N.A.
type: string
int_12_20:
default: 1.0
type: number
int_12_3:
default: N.A.
type: string
int_12_4:
default: N.A.
type: string
int_12_5:
default: N.A.
type: string
int_12_6:
default: N.A.
type: string
int_12_7:
default: N.A.
type: string
int_12_8:
default: N.A.
type: string
int_12_9:
default: N.A.
type: string
int_13_1:
default: N.A.
type: string
int_13_10:
default: N.A.
type: string
int_13_11:
default: N.A.
type: string
int_13_12:
default: N.A.
type: string
int_13_13:
default: 1.0
type: number
int_13_14:
default: 1.0
type: number
int_13_15:
default: 1.0
type: number
int_13_16:
default: 1.0
type: number
int_13_17:
default: 1.0
type: number
int_13_18:
default: 1.0
type: number
int_13_19:
default: 1.0
type: number
int_13_2:
default: N.A.
type: string
int_13_20:
default: 1.0
type: number
int_13_3:
default: N.A.
type: string
int_13_4:
default: N.A.
type: string
int_13_5:
default: N.A.
type: string
int_13_6:
default: N.A.
type: string
int_13_7:
default: N.A.
type: string
int_13_8:
default: N.A.
type: string
int_13_9:
default: N.A.
type: string
int_14_1:
default: N.A.
type: string
int_14_10:
default: N.A.
type: string
int_14_11:
default: N.A.
type: string
int_14_12:
default: N.A.
type: string
int_14_13:
default: N.A.
type: string
int_14_14:
default: 1.0
type: number
int_14_15:
default: 1.0
type: number
int_14_16:
default: 1.0
type: number
int_14_17:
default: 1.0
type: number
int_14_18:
default: 1.0
type: number
int_14_19:
default: 1.0
type: number
int_14_2:
default: N.A.
type: string
int_14_20:
default: 1.0
type: number
int_14_3:
default: N.A.
type: string
int_14_4:
default: N.A.
type: string
int_14_5:
default: N.A.
type: string
int_14_6:
default: N.A.
type: string
int_14_7:
default: N.A.
type: string
int_14_8:
default: N.A.
type: string
int_14_9:
default: N.A.
type: string
int_15_10:
default: N.A.
type: string
int_15_11:
default: N.A.
type: string
int_15_12:
default: N.A.
type: string
int_15_13:
default: N.A.
type: string
int_15_14:
default: N.A.
type: string
int_15_15:
default: 1.0
type: number
int_15_16:
default: 1.0
type: number
int_15_17:
default: 1.0
type: number
int_15_18:
default: 1.0
type: number
int_15_19:
default: 1.0
type: number
int_15_2:
default: N.A.
type: string
int_15_20:
default: 1.0
type: number
int_15_3:
default: N.A.
type: string
int_15_4:
default: N.A.
type: string
int_15_5:
default: N.A.
type: string
int_15_6:
default: N.A.
type: string
int_15_7:
default: N.A.
type: string
int_15_8:
default: N.A.
type: string
int_15_9:
default: N.A.
type: string
int_16_1:
default: N.A.
type: string
int_16_10:
default: N.A.
type: string
int_16_11:
default: N.A.
type: string
int_16_12:
default: N.A.
type: string
int_16_13:
default: N.A.
type: string
int_16_14:
default: N.A.
type: string
int_16_15:
default: N.A.
type: string
int_16_16:
default: 1.0
type: number
int_16_17:
default: 1.0
type: number
int_16_18:
default: 1.0
type: number
int_16_19:
default: 1.0
type: number
int_16_2:
default: N.A.
type: string
int_16_20:
default: 1.0
type: number
int_16_3:
default: N.A.
type: string
int_16_4:
default: N.A.
type: string
int_16_5:
default: N.A.
type: string
int_16_6:
default: N.A.
type: string
int_16_7:
default: N.A.
type: string
int_16_8:
default: N.A.
type: string
int_16_9:
default: N.A.
type: string
int_17_1:
default: N.A.
type: string
int_17_10:
default: N.A.
type: string
int_17_11:
default: N.A.
type: string
int_17_12:
default: N.A.
type: string
int_17_13:
default: N.A.
type: string
int_17_14:
default: N.A.
type: string
int_17_15:
default: N.A.
type: string
int_17_16:
default: N.A.
type: string
int_17_17:
default: 1.0
type: number
int_17_18:
default: 1.0
type: number
int_17_19:
default: 1.0
type: number
int_17_2:
default: N.A.
type: string
int_17_20:
default: 1.0
type: number
int_17_3:
default: N.A.
type: string
int_17_4:
default: N.A.
type: string
int_17_5:
default: N.A.
type: string
int_17_6:
default: N.A.
type: string
int_17_7:
default: N.A.
type: string
int_17_8:
default: N.A.
type: string
int_17_9:
default: N.A.
type: string
int_18_1:
default: N.A.
type: string
int_18_10:
default: N.A.
type: string
int_18_11:
default: N.A.
type: string
int_18_12:
default: N.A.
type: string
int_18_13:
default: N.A.
type: string
int_18_14:
default: N.A.
type: string
int_18_15:
default: N.A.
type: string
int_18_16:
default: N.A.
type: string
int_18_17:
default: N.A.
type: string
int_18_18:
default: 1.0
type: number
int_18_19:
default: 1.0
type: number
int_18_2:
default: N.A.
type: string
int_18_20:
default: 1.0
type: number
int_18_3:
default: N.A.
type: string
int_18_4:
default: N.A.
type: string
int_18_5:
default: N.A.
type: string
int_18_6:
default: N.A.
type: string
int_18_7:
default: N.A.
type: string
int_18_8:
default: N.A.
type: string
int_18_9:
default: N.A.
type: string
int_19_1:
default: N.A.
type: string
int_19_10:
default: N.A.
type: string
int_19_11:
default: N.A.
type: string
int_19_12:
default: N.A.
type: string
int_19_13:
default: N.A.
type: string
int_19_14:
default: N.A.
type: string
int_19_15:
default: N.A.
type: string
int_19_16:
default: N.A.
type: string
int_19_17:
default: N.A.
type: string
int_19_18:
default: N.A.
type: string
int_19_19:
default: 1.0
type: number
int_19_2:
default: N.A.
type: string
int_19_20:
default: 1.0
type: number
int_19_3:
default: N.A.
type: string
int_19_4:
default: N.A.
type: string
int_19_5:
default: N.A.
type: string
int_19_6:
default: N.A.
type: string
int_19_7:
default: N.A.
type: string
int_19_8:
default: N.A.
type: string
int_19_9:
default: N.A.
type: string
int_1_1:
default: 1.0
type: number
int_1_10:
default: 1.0
type: number
int_1_11:
default: 1.0
type: number
int_1_12:
default: 1.0
type: number
int_1_13:
default: 1.0
type: number
int_1_14:
default: 1.0
type: number
int_1_15:
default: 1.0
type: number
int_1_16:
default: 1.0
type: number
int_1_17:
default: 1.0
type: number
int_1_18:
default: 1.0
type: number
int_1_19:
default: 1.0
type: number
int_1_2:
default: 1.0
type: number
int_1_20:
default: 1.0
type: number
int_1_3:
default: 1.0
type: number
int_1_4:
default: 1.0
type: number
int_1_5:
default: 1.0
type: number
int_1_6:
default: 1.0
type: number
int_1_7:
default: 1.0
type: number
int_1_8:
default: 1.0
type: number
int_1_9:
default: 1.0
type: number
int_20_1:
default: N.A.
type: string
int_20_10:
default: N.A.
type: string
int_20_11:
default: N.A.
type: string
int_20_12:
default: N.A.
type: string
int_20_13:
default: N.A.
type: string
int_20_14:
default: N.A.
type: string
int_20_15:
default: N.A.
type: string
int_20_16:
default: N.A.
type: string
int_20_17:
default: N.A.
type: string
int_20_18:
default: N.A.
type: string
int_20_19:
default: N.A.
type: string
int_20_2:
default: N.A.
type: string
int_20_20:
default: 1.0
type: number
int_20_3:
default: N.A.
type: string
int_20_4:
default: N.A.
type: string
int_20_5:
default: N.A.
type: string
int_20_6:
default: N.A.
type: string
int_20_7:
default: N.A.
type: string
int_20_8:
default: N.A.
type: string
int_20_9:
default: N.A.
type: string
int_2_1:
default: N.A.
type: string
int_2_10:
default: 1.0
type: number
int_2_11:
default: 1.0
type: number
int_2_12:
default: 1.0
type: number
int_2_13:
default: 1.0
type: number
int_2_14:
default: 1.0
type: number
int_2_15:
default: 1.0
type: number
int_2_16:
default: 1.0
type: number
int_2_17:
default: 1.0
type: number
int_2_18:
default: 1.0
type: number
int_2_19:
default: 1.0
type: number
int_2_2:
default: 1.0
type: number
int_2_20:
default: 1.0
type: number
int_2_3:
default: 1.0
type: number
int_2_4:
default: 1.0
type: number
int_2_5:
default: 1.0
type: number
int_2_6:
default: 1.0
type: number
int_2_7:
default: 1.0
type: number
int_2_8:
default: 1.0
type: number
int_2_9:
default: 1.0
type: number
int_3_1:
default: N.A.
type: string
int_3_10:
default: 1.0
type: number
int_3_11:
default: 1.0
type: number
int_3_12:
default: 1.0
type: number
int_3_13:
default: 1.0
type: number
int_3_14:
default: 1.0
type: number
int_3_15:
default: 1.0
type: number
int_3_16:
default: 1.0
type: number
int_3_17:
default: 1.0
type: number
int_3_18:
default: 1.0
type: number
int_3_19:
default: 1.0
type: number
int_3_2:
default: N.A.
type: string
int_3_20:
default: 1.0
type: number
int_3_3:
default: 1.0
type: number
int_3_4:
default: 1.0
type: number
int_3_5:
default: 1.0
type: number
int_3_6:
default: 1.0
type: number
int_3_7:
default: 1.0
type: number
int_3_8:
default: 1.0
type: number
int_3_9:
default: 1.0
type: number
int_4_1:
default: N.A.
type: string
int_4_10:
default: 1.0
type: number
int_4_11:
default: 1.0
type: number
int_4_12:
default: 1.0
type: number
int_4_13:
default: 1.0
type: number
int_4_14:
default: 1.0
type: number
int_4_15:
default: 1.0
type: number
int_4_16:
default: 1.0
type: number
int_4_17:
default: 1.0
type: number
int_4_18:
default: 1.0
type: number
int_4_19:
default: 1.0
type: number
int_4_2:
default: N.A.
type: string
int_4_20:
default: 1.0
type: number
int_4_3:
default: N.A.
type: string
int_4_4:
default: 1.0
type: number
int_4_5:
default: 1.0
type: number
int_4_6:
default: 1.0
type: number
int_4_7:
default: 1.0
type: number
int_4_8:
default: 1.0
type: number
int_4_9:
default: 1.0
type: number
int_5_1:
default: N.A.
type: string
int_5_10:
default: 1.0
type: number
int_5_11:
default: 1.0
type: number
int_5_12:
default: 1.0
type: number
int_5_13:
default: 1.0
type: number
int_5_14:
default: 1.0
type: number
int_5_15:
default: 1.0
type: number
int_5_16:
default: 1.0
type: number
int_5_17:
default: 1.0
type: number
int_5_18:
default: 1.0
type: number
int_5_19:
default: 1.0
type: number
int_5_2:
default: N.A.
type: string
int_5_20:
default: 1.0
type: number
int_5_3:
default: N.A.
type: string
int_5_4:
default: N.A.
type: string
int_5_5:
default: 1.0
type: number
int_5_6:
default: 1.0
type: number
int_5_7:
default: 1.0
type: number
int_5_8:
default: 1.0
type: number
int_5_9:
default: 1.0
type: number
int_6_1:
default: N.A.
type: string
int_6_10:
default: 1.0
type: number
int_6_11:
default: 1.0
type: number
int_6_12:
default: 1.0
type: number
int_6_13:
default: 1.0
type: number
int_6_14:
default: 1.0
type: number
int_6_15:
default: 1.0
type: number
int_6_16:
default: 1.0
type: number
int_6_17:
default: 1.0
type: number
int_6_18:
default: 1.0
type: number
int_6_19:
default: 1.0
type: number
int_6_2:
default: N.A.
type: string
int_6_20:
default: 1.0
type: number
int_6_3:
default: N.A.
type: string
int_6_4:
default: N.A.
type: string
int_6_5:
default: N.A.
type: string
int_6_6:
default: 1.0
type: number
int_6_7:
default: 1.0
type: number
int_6_8:
default: 1.0
type: number
int_6_9:
default: 1.0
type: number
int_7_1:
default: N.A.
type: string
int_7_10:
default: 1.0
type: number
int_7_11:
default: 1.0
type: number
int_7_12:
default: 1.0
type: number
int_7_13:
default: 1.0
type: number
int_7_14:
default: 1.0
type: number
int_7_15:
default: 1.0
type: number
int_7_16:
default: 1.0
type: number
int_7_17:
default: 1.0
type: number
int_7_18:
default: 1.0
type: number
int_7_19:
default: 1.0
type: number
int_7_2:
default: N.A.
type: string
int_7_20:
default: 1.0
type: number
int_7_3:
default: N.A.
type: string
int_7_4:
default: N.A.
type: string
int_7_5:
default: N.A.
type: string
int_7_6:
default: N.A.
type: string
int_7_7:
default: 1.0
type: number
int_7_8:
default: 1.0
type: number
int_7_9:
default: 1.0
type: number
int_8_1:
default: N.A.
type: string
int_8_10:
default: 1.0
type: number
int_8_11:
default: 1.0
type: number
int_8_12:
default: 1.0
type: number
int_8_13:
default: 1.0
type: number
int_8_14:
default: 1.0
type: number
int_8_15:
default: 1.0
type: number
int_8_16:
default: 1.0
type: number
int_8_17:
default: 1.0
type: number
int_8_18:
default: 1.0
type: number
int_8_19:
default: 1.0
type: number
int_8_2:
default: N.A.
type: string
int_8_20:
default: 1.0
type: number
int_8_3:
default: N.A.
type: string
int_8_4:
default: N.A.
type: string
int_8_5:
default: N.A.
type: string
int_8_6:
default: N.A.
type: string
int_8_7:
default: N.A.
type: string
int_8_8:
default: 1.0
type: number
int_8_9:
default: 1.0
type: number
int_9_1:
default: N.A.
type: string
int_9_10:
default: 1.0
type: number
int_9_11:
default: 1.0
type: number
int_9_12:
default: 1.0
type: number
int_9_13:
default: 1.0
type: number
int_9_14:
default: 1.0
type: number
int_9_15:
default: 1.0
type: number
int_9_16:
default: 1.0
type: number
int_9_17:
default: 1.0
type: number
int_9_18:
default: 1.0
type: number
int_9_19:
default: 1.0
type: number
int_9_2:
default: N.A.
type: string
int_9_20:
default: 1.0
type: number
int_9_3:
default: N.A.
type: string
int_9_4:
default: N.A.
type: string
int_9_5:
default: N.A.
type: string
int_9_6:
default: N.A.
type: string
int_9_7:
default: N.A.
type: string
int_9_8:
default: N.A.
type: string
int_9_9:
default: 1.0
type: number
kcont:
default: 1.0
type: number
keepwater:
default: false
description: TODO
type: boolean
kncs:
default: 1.0
type: number
ksurf:
default: 1.0
type: number
ksym:
default: 10.0
type: number
ligand_param_fname:
default: ''
type: string
ligand_top_fname:
default: ''
type: string
log_level:
default: verbose
type: string
ncs_end1_1:
default: ''
type: string
ncs_end1_2:
default: ''
type: string
ncs_end1_3:
default: ''
type: string
ncs_end1_4:
default: ''
type: string
ncs_end1_5:
default: ''
type: string
ncs_end2_1:
default: ''
type: string
ncs_end2_2:
default: ''
type: string
ncs_end2_3:
default: ''
type: string
ncs_end2_4:
default: ''
type: string
ncs_end2_5:
default: ''
type: string
ncs_on:
default: false
description: TODO
type: boolean
ncs_seg1_1:
default: ''
type: string
ncs_seg1_2:
default: ''
type: string
ncs_seg1_3:
default: ''
type: string
ncs_seg1_4:
default: ''
type: string
ncs_seg1_5:
default: ''
type: string
ncs_seg2_1:
default: ''
type: string
ncs_seg2_2:
default: ''
type: string
ncs_seg2_3:
default: ''
type: string
ncs_seg2_4:
default: ''
type: string
ncs_seg2_5:
default: ''
type: string
ncs_sta1_1:
default: ''
type: string
ncs_sta1_2:
default: ''
type: string
ncs_sta1_3:
default: ''
type: string
ncs_sta1_4:
default: ''
type: string
ncs_sta1_5:
default: ''
type: string
ncs_sta2_1:
default: ''
type: string
ncs_sta2_2:
default: ''
type: string
ncs_sta2_3:
default: ''
type: string
ncs_sta2_4:
default: ''
type: string
ncs_sta2_5:
default: ''
type: string
ncvpart:
default: 2
type: number
nfle_1:
default: 0
type: number
nfle_10:
default: 0
type: number
nfle_11:
default: 0
type: number
nfle_12:
default: 0
type: number
nfle_13:
default: 0
type: number
nfle_14:
default: 0
type: number
nfle_15:
default: 0
type: number
nfle_16:
default: 0
type: number
nfle_17:
default: 0
type: number
nfle_18:
default: 0
type: number
nfle_19:
default: 0
type: number
nfle_2:
default: 0
type: number
nfle_20:
default: 0
type: number
nfle_3:
default: 0
type: number
nfle_4:
default: 0
type: number
nfle_5:
default: 0
type: number
nfle_6:
default: 0
type: number
nfle_7:
default: 0
type: number
nfle_8:
default: 0
type: number
nfle_9:
default: 0
type: number
noecv:
default: false
description: TODO
type: boolean
nseg_1:
default: -1
type: number
nseg_10:
default: -1
type: number
nseg_11:
default: -1
type: number
nseg_12:
default: -1
type: number
nseg_13:
default: -1
type: number
nseg_14:
default: -1
type: number
nseg_15:
default: -1
type: number
nseg_16:
default: -1
type: number
nseg_17:
default: -1
type: number
nseg_18:
default: -1
type: number
nseg_19:
default: -1
type: number
nseg_2:
default: -1
type: number
nseg_20:
default: -1
type: number
nseg_3:
default: -1
type: number
nseg_4:
default: -1
type: number
nseg_5:
default: -1
type: number
nseg_6:
default: -1
type: number
nseg_7:
default: -1
type: number
nseg_8:
default: -1
type: number
nseg_9:
default: -1
type: number
numc2sym:
default: 0
type: number
numc3sym:
default: 0
type: number
numc4sym:
default: 0
type: number
numc5sym:
default: 0
type: number
numc6sym:
default: 0
type: number
numncs:
default: 0
type: number
nums3sym:
default: 0
type: number
par_nonbonded:
default: OPLSX
type: string
prot_segid_1:
default: A
type: string
prot_segid_10:
default: J
type: string
prot_segid_11:
default: K
type: string
prot_segid_12:
default: L
type: string
prot_segid_13:
default: M
type: string
prot_segid_14:
default: N
type: string
prot_segid_15:
default: O
type: string
prot_segid_16:
default: P
type: string
prot_segid_17:
default: Q
type: string
prot_segid_18:
default: R
type: string
prot_segid_19:
default: S
type: string
prot_segid_2:
default: B
type: string
prot_segid_20:
default: T
type: string
prot_segid_3:
default: C
type: string
prot_segid_4:
default: D
type: string
prot_segid_5:
default: E
type: string
prot_segid_6:
default: F
type: string
prot_segid_7:
default: G
type: string
prot_segid_8:
default: H
type: string
prot_segid_9:
default: I
type: string
ranair:
default: false
description: TODO
type: boolean
s3sym_end1_1:
default: ''
type: string
s3sym_end1_2:
default: ''
type: string
s3sym_end1_3:
default: ''
type: string
s3sym_end1_4:
default: ''
type: string
s3sym_end2_1:
default: ''
type: string
s3sym_end2_2:
default: ''
type: string
s3sym_end2_3:
default: ''
type: string
s3sym_end2_4:
default: ''
type: string
s3sym_end3_1:
default: ''
type: string
s3sym_end3_2:
default: ''
type: string
s3sym_end3_3:
default: ''
type: string
s3sym_end3_4:
default: ''
type: string
s3sym_seg1_1:
default: ''
type: string
s3sym_seg1_2:
default: ''
type: string
s3sym_seg1_3:
default: ''
type: string
s3sym_seg1_4:
default: ''
type: string
s3sym_seg2_1:
default: ''
type: string
s3sym_seg2_2:
default: ''
type: string
s3sym_seg2_3:
default: ''
type: string
s3sym_seg2_4:
default: ''
type: string
s3sym_seg3_1:
default: ''
type: string
s3sym_seg3_2:
default: ''
type: string
s3sym_seg3_3:
default: ''
type: string
s3sym_seg3_4:
default: ''
type: string
s3sym_sta1_1:
default: ''
type: string
s3sym_sta1_2:
default: ''
type: string
s3sym_sta1_3:
default: ''
type: string
s3sym_sta1_4:
default: ''
type: string
s3sym_sta2_1:
default: ''
type: string
s3sym_sta2_2:
default: ''
type: string
s3sym_sta2_3:
default: ''
type: string
s3sym_sta2_4:
default: ''
type: string
s3sym_sta3_1:
default: ''
type: string
s3sym_sta3_2:
default: ''
type: string
s3sym_sta3_3:
default: ''
type: string
s3sym_sta3_4:
default: ''
type: string
sampling_factor:
default: 1
type: number
shape_1:
default: false
description: TODO
type: boolean
shape_10:
default: false
description: TODO
type: boolean
shape_11:
default: false
description: TODO
type: boolean
shape_12:
default: false
description: TODO
type: boolean
shape_13:
default: false
description: TODO
type: boolean
shape_14:
default: false
description: TODO
type: boolean
shape_15:
default: false
description: TODO
type: boolean
shape_16:
default: false
description: TODO
type: boolean
shape_17:
default: false
description: TODO
type: boolean
shape_18:
default: false
description: TODO
type: boolean
shape_19:
default: false
description: TODO
type: boolean
shape_2:
default: false
description: TODO
type: boolean
shape_20:
default: false
description: TODO
type: boolean
shape_3:
default: false
description: TODO
type: boolean
shape_4:
default: false
description: TODO
type: boolean
shape_5:
default: false
description: TODO
type: boolean
shape_6:
default: false
description: TODO
type: boolean
shape_7:
default: false
description: TODO
type: boolean
shape_8:
default: false
description: TODO
type: boolean
shape_9:
default: false
description: TODO
type: boolean
solvent:
default: water
type: string
ssdihed:
default: none
type: string
start_fle_10_1:
default: ''
type: string
start_fle_10_2:
default: ''
type: string
start_fle_10_3:
default: ''
type: string
start_fle_10_4:
default: ''
type: string
start_fle_10_5:
default: ''
type: string
start_fle_11_1:
default: ''
type: string
start_fle_11_2:
default: ''
type: string
start_fle_11_3:
default: ''
type: string
start_fle_11_4:
default: ''
type: string
start_fle_11_5:
default: ''
type: string
start_fle_12_1:
default: ''
type: string
start_fle_12_2:
default: ''
type: string
start_fle_12_3:
default: ''
type: string
start_fle_12_4:
default: ''
type: string
start_fle_12_5:
default: ''
type: string
start_fle_13_1:
default: ''
type: string
start_fle_13_2:
default: ''
type: string
start_fle_13_3:
default: ''
type: string
start_fle_13_4:
default: ''
type: string
start_fle_13_5:
default: ''
type: string
start_fle_14_1:
default: ''
type: string
start_fle_14_2:
default: ''
type: string
start_fle_14_3:
default: ''
type: string
start_fle_14_4:
default: ''
type: string
start_fle_14_5:
default: ''
type: string
start_fle_15_1:
default: ''
type: string
start_fle_15_2:
default: ''
type: string
start_fle_15_3:
default: ''
type: string
start_fle_15_4:
default: ''
type: string
start_fle_15_5:
default: ''
type: string
start_fle_16_1:
default: ''
type: string
start_fle_16_2:
default: ''
type: string
start_fle_16_3:
default: ''
type: string
start_fle_16_4:
default: ''
type: string
start_fle_16_5:
default: ''
type: string
start_fle_17_1:
default: ''
type: string
start_fle_17_2:
default: ''
type: string
start_fle_17_3:
default: ''
type: string
start_fle_17_4:
default: ''
type: string
start_fle_17_5:
default: ''
type: string
start_fle_18_1:
default: ''
type: string
start_fle_18_2:
default: ''
type: string
start_fle_18_3:
default: ''
type: string
start_fle_18_4:
default: ''
type: string
start_fle_18_5:
default: ''
type: string
start_fle_19_1:
default: ''
type: string
start_fle_19_2:
default: ''
type: string
start_fle_19_3:
default: ''
type: string
start_fle_19_4:
default: ''
type: string
start_fle_19_5:
default: ''
type: string
start_fle_1_1:
default: ''
type: string
start_fle_1_2:
default: ''
type: string
start_fle_1_3:
default: ''
type: string
start_fle_1_4:
default: ''
type: string
start_fle_1_5:
default: ''
type: string
start_fle_20_1:
default: ''
type: string
start_fle_20_2:
default: ''
type: string
start_fle_20_3:
default: ''
type: string
start_fle_20_4:
default: ''
type: string
start_fle_20_5:
default: ''
type: string
start_fle_2_1:
default: ''
type: string
start_fle_2_2:
default: ''
type: string
start_fle_2_3:
default: ''
type: string
start_fle_2_4:
default: ''
type: string
start_fle_2_5:
default: ''
type: string
start_fle_3_1:
default: ''
type: string
start_fle_3_2:
default: ''
type: string
start_fle_3_3:
default: ''
type: string
start_fle_3_4:
default: ''
type: string
start_fle_3_5:
default: ''
type: string
start_fle_4_1:
default: ''
type: string
start_fle_4_2:
default: ''
type: string
start_fle_4_3:
default: ''
type: string
start_fle_4_4:
default: ''
type: string
start_fle_4_5:
default: ''
type: string
start_fle_5_1:
default: ''
type: string
start_fle_5_2:
default: ''
type: string
start_fle_5_3:
default: ''
type: string
start_fle_5_4:
default: ''
type: string
start_fle_5_5:
default: ''
type: string
start_fle_6_1:
default: ''
type: string
start_fle_6_2:
default: ''
type: string
start_fle_6_3:
default: ''
type: string
start_fle_6_4:
default: ''
type: string
start_fle_6_5:
default: ''
type: string
start_fle_7_1:
default: ''
type: string
start_fle_7_2:
default: ''
type: string
start_fle_7_3:
default: ''
type: string
start_fle_7_4:
default: ''
type: string
start_fle_7_5:
default: ''
type: string
start_fle_8_1:
default: ''
type: string
start_fle_8_2:
default: ''
type: string
start_fle_8_3:
default: ''
type: string
start_fle_8_4:
default: ''
type: string
start_fle_8_5:
default: ''
type: string
start_fle_9_1:
default: ''
type: string
start_fle_9_2:
default: ''
type: string
start_fle_9_3:
default: ''
type: string
start_fle_9_4:
default: ''
type: string
start_fle_9_5:
default: ''
type: string
start_seg_1:
default: ''
type: string
start_seg_10:
default: ''
type: string
start_seg_10_1:
default: ''
type: string
start_seg_10_10:
default: ''
type: string
start_seg_10_2:
default: ''
type: string
start_seg_10_3:
default: ''
type: string
start_seg_10_4:
default: ''
type: string
start_seg_10_5:
default: ''
type: string
start_seg_10_6:
default: ''
type: string
start_seg_10_7:
default: ''
type: string
start_seg_10_8:
default: ''
type: string
start_seg_10_9:
default: ''
type: string
start_seg_11_1:
default: ''
type: string
start_seg_11_10:
default: ''
type: string
start_seg_11_2:
default: ''
type: string
start_seg_11_3:
default: ''
type: string
start_seg_11_4:
default: ''
type: string
start_seg_11_5:
default: ''
type: string
start_seg_11_6:
default: ''
type: string
start_seg_11_7:
default: ''
type: string
start_seg_11_8:
default: ''
type: string
start_seg_11_9:
default: ''
type: string
start_seg_12_1:
default: ''
type: string
start_seg_12_10:
default: ''
type: string
start_seg_12_2:
default: ''
type: string
start_seg_12_3:
default: ''
type: string
start_seg_12_4:
default: ''
type: string
start_seg_12_5:
default: ''
type: string
start_seg_12_6:
default: ''
type: string
start_seg_12_7:
default: ''
type: string
start_seg_12_8:
default: ''
type: string
start_seg_12_9:
default: ''
type: string
start_seg_13_1:
default: ''
type: string
start_seg_13_10:
default: ''
type: string
start_seg_13_2:
default: ''
type: string
start_seg_13_3:
default: ''
type: string
start_seg_13_4:
default: ''
type: string
start_seg_13_5:
default: ''
type: string
start_seg_13_6:
default: ''
type: string
start_seg_13_7:
default: ''
type: string
start_seg_13_8:
default: ''
type: string
start_seg_13_9:
default: ''
type: string
start_seg_14_1:
default: ''
type: string
start_seg_14_10:
default: ''
type: string
start_seg_14_2:
default: ''
type: string
start_seg_14_3:
default: ''
type: string
start_seg_14_4:
default: ''
type: string
start_seg_14_5:
default: ''
type: string
start_seg_14_6:
default: ''
type: string
start_seg_14_7:
default: ''
type: string
start_seg_14_8:
default: ''
type: string
start_seg_14_9:
default: ''
type: string
start_seg_15_1:
default: ''
type: string
start_seg_15_10:
default: ''
type: string
start_seg_15_2:
default: ''
type: string
start_seg_15_3:
default: ''
type: string
start_seg_15_4:
default: ''
type: string
start_seg_15_5:
default: ''
type: string
start_seg_15_6:
default: ''
type: string
start_seg_15_7:
default: ''
type: string
start_seg_15_8:
default: ''
type: string
start_seg_15_9:
default: ''
type: string
start_seg_16_1:
default: ''
type: string
start_seg_16_10:
default: ''
type: string
start_seg_16_2:
default: ''
type: string
start_seg_16_3:
default: ''
type: string
start_seg_16_4:
default: ''
type: string
start_seg_16_5:
default: ''
type: string
start_seg_16_6:
default: ''
type: string
start_seg_16_7:
default: ''
type: string
start_seg_16_8:
default: ''
type: string
start_seg_16_9:
default: ''
type: string
start_seg_17_1:
default: ''
type: string
start_seg_17_10:
default: ''
type: string
start_seg_17_2:
default: ''
type: string
start_seg_17_3:
default: ''
type: string
start_seg_17_4:
default: ''
type: string
start_seg_17_5:
default: ''
type: string
start_seg_17_6:
default: ''
type: string
start_seg_17_7:
default: ''
type: string
start_seg_17_8:
default: ''
type: string
start_seg_17_9:
default: ''
type: string
start_seg_18_1:
default: ''
type: string
start_seg_18_10:
default: ''
type: string
start_seg_18_2:
default: ''
type: string
start_seg_18_3:
default: ''
type: string
start_seg_18_4:
default: ''
type: string
start_seg_18_5:
default: ''
type: string
start_seg_18_6:
default: ''
type: string
start_seg_18_7:
default: ''
type: string
start_seg_18_8:
default: ''
type: string
start_seg_18_9:
default: ''
type: string
start_seg_19_1:
default: ''
type: string
start_seg_19_10:
default: ''
type: string
start_seg_19_2:
default: ''
type: string
start_seg_19_3:
default: ''
type: string
start_seg_19_4:
default: ''
type: string
start_seg_19_5:
default: ''
type: string
start_seg_19_6:
default: ''
type: string
start_seg_19_7:
default: ''
type: string
start_seg_19_8:
default: ''
type: string
start_seg_19_9:
default: ''
type: string
start_seg_1_1:
default: ''
type: string
start_seg_1_10:
default: ''
type: string
start_seg_1_2:
default: ''
type: string
start_seg_1_3:
default: ''
type: string
start_seg_1_4:
default: ''
type: string
start_seg_1_5:
default: ''
type: string
start_seg_1_6:
default: ''
type: string
start_seg_1_7:
default: ''
type: string
start_seg_1_8:
default: ''
type: string
start_seg_1_9:
default: ''
type: string
start_seg_2:
default: ''
type: string
start_seg_20_1:
default: ''
type: string
start_seg_20_10:
default: ''
type: string
start_seg_20_2:
default: ''
type: string
start_seg_20_3:
default: ''
type: string
start_seg_20_4:
default: ''
type: string
start_seg_20_5:
default: ''
type: string
start_seg_20_6:
default: ''
type: string
start_seg_20_7:
default: ''
type: string
start_seg_20_8:
default: ''
type: string
start_seg_20_9:
default: ''
type: string
start_seg_2_1:
default: ''
type: string
start_seg_2_10:
default: ''
type: string
start_seg_2_2:
default: ''
type: string
start_seg_2_3:
default: ''
type: string
start_seg_2_4:
default: ''
type: string
start_seg_2_5:
default: ''
type: string
start_seg_2_6:
default: ''
type: string
start_seg_2_7:
default: ''
type: string
start_seg_2_8:
default: ''
type: string
start_seg_2_9:
default: ''
type: string
start_seg_3:
default: ''
type: string
start_seg_3_1:
default: ''
type: string
start_seg_3_10:
default: ''
type: string
start_seg_3_2:
default: ''
type: string
start_seg_3_3:
default: ''
type: string
start_seg_3_4:
default: ''
type: string
start_seg_3_5:
default: ''
type: string
start_seg_3_6:
default: ''
type: string
start_seg_3_7:
default: ''
type: string
start_seg_3_8:
default: ''
type: string
start_seg_3_9:
default: ''
type: string
start_seg_4:
default: ''
type: string
start_seg_4_1:
default: ''
type: string
start_seg_4_10:
default: ''
type: string
start_seg_4_2:
default: ''
type: string
start_seg_4_3:
default: ''
type: string
start_seg_4_4:
default: ''
type: string
start_seg_4_5:
default: ''
type: string
start_seg_4_6:
default: ''
type: string
start_seg_4_7:
default: ''
type: string
start_seg_4_8:
default: ''
type: string
start_seg_4_9:
default: ''
type: string
start_seg_5:
default: ''
type: string
start_seg_5_1:
default: ''
type: string
start_seg_5_10:
default: ''
type: string
start_seg_5_2:
default: ''
type: string
start_seg_5_3:
default: ''
type: string
start_seg_5_4:
default: ''
type: string
start_seg_5_5:
default: ''
type: string
start_seg_5_6:
default: ''
type: string
start_seg_5_7:
default: ''
type: string
start_seg_5_8:
default: ''
type: string
start_seg_5_9:
default: ''
type: string
start_seg_6:
default: ''
type: string
start_seg_7:
default: ''
type: string
start_seg_7_1:
default: ''
type: string
start_seg_7_10:
default: ''
type: string
start_seg_7_2:
default: ''
type: string
start_seg_7_3:
default: ''
type: string
start_seg_7_4:
default: ''
type: string
start_seg_7_5:
default: ''
type: string
start_seg_7_6:
default: ''
type: string
start_seg_7_7:
default: ''
type: string
start_seg_7_8:
default: ''
type: string
start_seg_7_9:
default: ''
type: string
start_seg_8:
default: ''
type: string
start_seg_8_1:
default: ''
type: string
start_seg_8_10:
default: ''
type: string
start_seg_8_2:
default: ''
type: string
start_seg_8_3:
default: ''
type: string
start_seg_8_4:
default: ''
type: string
start_seg_8_5:
default: ''
type: string
start_seg_8_6:
default: ''
type: string
start_seg_8_7:
default: ''
type: string
start_seg_8_8:
default: ''
type: string
start_seg_8_9:
default: ''
type: string
start_seg_9:
default: ''
type: string
start_seg_9_1:
default: ''
type: string
start_seg_9_10:
default: ''
type: string
start_seg_9_2:
default: ''
type: string
start_seg_9_3:
default: ''
type: string
start_seg_9_4:
default: ''
type: string
start_seg_9_5:
default: ''
type: string
start_seg_9_6:
default: ''
type: string
start_seg_9_7:
default: ''
type: string
start_seg_9_8:
default: ''
type: string
start_seg_9_9:
default: ''
type: string
surfrest:
default: false
description: TODO
type: boolean
sym_on:
default: false
description: TODO
type: boolean
timestep:
default: 0.002
type: number
tolerance:
default: 5
type: number
unamb_scale:
default: 50
type: number
unambig_fname:
default: ''
type: string
w_air:
default: 0.1
type: number
w_bsa:
default: 0.0
type: number
w_cdih:
default: 0.0
type: number
w_dani:
default: 0.1
type: number
w_deint:
default: 0.0
type: number
w_desolv:
default: 1.0
type: number
w_dist:
default: 0.1
type: number
w_elec:
default: 0.2
type: number
w_lcc:
default: -10000.0
type: number
w_rg:
default: 1.0
type: number
w_sani:
default: 0.1
type: number
w_sym:
default: 0.1
type: number
w_vdw:
default: 1.0
type: number
w_vean:
default: 0.1
type: number
w_xpcs:
default: 0.1
type: number
w_xrdc:
default: 0.1
type: number
w_zres:
default: 0.1
type: number
watercoolsteps:
default: 500
type: number
waterheatsteps:
default: 100
type: number
watersteps:
default: 1250
type: number
required: []
type: object
tomSchema: {}
uiSchema: {}
- category: refinement
description: HADDOCK3 module energy minimization refinement.
id: emref
label: HADDOCK3 module for energy minimization refinement.
schema:
properties:
amb_scale:
default: 50
type: number
ambig_fname:
default: ''
type: string
c2sym_end1_1:
default: ''
type: string
c2sym_end1_10:
default: ''
type: string
c2sym_end1_2:
default: ''
type: string
c2sym_end1_3:
default: ''
type: string
c2sym_end1_4:
default: ''
type: string
c2sym_end1_5:
default: ''
type: string
c2sym_end1_6:
default: ''
type: string
c2sym_end1_7:
default: ''
type: string
c2sym_end1_8:
default: ''
type: string
c2sym_end1_9:
default: ''
type: string
c2sym_end2_1:
default: ''
type: string
c2sym_end2_10:
default: ''
type: string
c2sym_end2_2:
default: ''
type: string
c2sym_end2_3:
default: ''
type: string
c2sym_end2_4:
default: ''
type: string
c2sym_end2_5:
default: ''
type: string
c2sym_end2_6:
default: ''
type: string
c2sym_end2_7:
default: ''
type: string
c2sym_end2_8:
default: ''
type: string
c2sym_end2_9:
default: ''
type: string
c2sym_seg1_1:
default: ''
type: string
c2sym_seg1_10:
default: ''
type: string
c2sym_seg1_2:
default: ''
type: string
c2sym_seg1_3:
default: ''
type: string
c2sym_seg1_4:
default: ''
type: string
c2sym_seg1_5:
default: ''
type: string
c2sym_seg1_6:
default: ''
type: string
c2sym_seg1_7:
default: ''
type: string
c2sym_seg1_8:
default: ''
type: string
c2sym_seg1_9:
default: ''
type: string
c2sym_seg2_1:
default: ''
type: string
c2sym_seg2_10:
default: ''
type: string
c2sym_seg2_2:
default: ''
type: string
c2sym_seg2_3:
default: ''
type: string
c2sym_seg2_4:
default: ''
type: string
c2sym_seg2_5:
default: ''
type: string
c2sym_seg2_6:
default: ''
type: string
c2sym_seg2_7:
default: ''
type: string
c2sym_seg2_8:
default: ''
type: string
c2sym_seg2_9:
default: ''
type: string
c2sym_sta1_1:
default: ''
type: string
c2sym_sta1_10:
default: ''
type: string
c2sym_sta1_2:
default: ''
type: string
c2sym_sta1_3:
default: ''
type: string
c2sym_sta1_4:
default: ''
type: string
c2sym_sta1_5:
default: ''
type: string
c2sym_sta1_6:
default: ''
type: string
c2sym_sta1_7:
default: ''
type: string
c2sym_sta1_8:
default: ''
type: string
c2sym_sta1_9:
default: ''
type: string
c2sym_sta2_1:
default: ''
type: string
c2sym_sta2_10:
default: ''
type: string
c2sym_sta2_2:
default: ''
type: string
c2sym_sta2_3:
default: ''
type: string
c2sym_sta2_4:
default: ''
type: string
c2sym_sta2_5:
default: ''
type: string
c2sym_sta2_6:
default: ''
type: string
c2sym_sta2_7:
default: ''
type: string
c2sym_sta2_8:
default: ''
type: string
c2sym_sta2_9:
default: ''
type: string
c3sym_end1_1:
default: ''
type: string
c3sym_end1_2:
default: ''
type: string
c3sym_end2_1:
default: ''
type: string
c3sym_end2_2:
default: ''
type: string
c3sym_end3_1:
default: ''
type: string
c3sym_end3_2:
default: ''
type: string
c3sym_seg1_1:
default: ''
type: string
c3sym_seg1_2:
default: ''
type: string
c3sym_seg2_1:
default: ''
type: string
c3sym_seg2_2:
default: ''
type: string
c3sym_seg3_1:
default: ''
type: string
c3sym_seg3_2:
default: ''
type: string
c3sym_sta1_1:
default: ''
type: string
c3sym_sta1_2:
default: ''
type: string
c3sym_sta2_1:
default: ''
type: string
c3sym_sta2_2:
default: ''
type: string
c3sym_sta3_1:
default: ''
type: string
c3sym_sta3_2:
default: ''
type: string
c4sym_end1_1:
default: ''
type: string
c4sym_end1_2:
default: ''
type: string
c4sym_end2_1:
default: ''
type: string
c4sym_end2_2:
default: ''
type: string
c4sym_end3_1:
default: ''
type: string
c4sym_end3_2:
default: ''
type: string
c4sym_end4_1:
default: ''
type: string
c4sym_end4_2:
default: ''
type: string
c4sym_seg1_1:
default: ''
type: string
c4sym_seg1_2:
default: ''
type: string
c4sym_seg2_1:
default: ''
type: string
c4sym_seg2_2:
default: ''
type: string
c4sym_seg3_1:
default: ''
type: string
c4sym_seg3_2:
default: ''
type: string
c4sym_seg4_1:
default: ''
type: string
c4sym_seg4_2:
default: ''
type: string
c4sym_sta1_1:
default: ''
type: string
c4sym_sta1_2:
default: ''
type: string
c4sym_sta2_1:
default: ''
type: string
c4sym_sta2_2:
default: ''
type: string
c4sym_sta3_1:
default: ''
type: string
c4sym_sta3_2:
default: ''
type: string
c4sym_sta4_1:
default: ''
type: string
c4sym_sta4_2:
default: ''
type: string
c5sym_end1_1:
default: ''
type: string
c5sym_end1_2:
default: ''
type: string
c5sym_end2_1:
default: ''
type: string
c5sym_end2_2:
default: ''
type: string
c5sym_end3_1:
default: ''
type: string
c5sym_end3_2:
default: ''
type: string
c5sym_end4_1:
default: ''
type: string
c5sym_end4_2:
default: ''
type: string
c5sym_end5_1:
default: ''
type: string
c5sym_end5_2:
default: ''
type: string
c5sym_seg1_1:
default: ''
type: string
c5sym_seg1_2:
default: ''
type: string
c5sym_seg2_1:
default: ''
type: string
c5sym_seg2_2:
default: ''
type: string
c5sym_seg3_1:
default: ''
type: string
c5sym_seg3_2:
default: ''
type: string
c5sym_seg4_1:
default: ''
type: string
c5sym_seg4_2:
default: ''
type: string
c5sym_seg5_1:
default: ''
type: string
c5sym_seg5_2:
default: ''
type: string
c5sym_sta1_1:
default: ''
type: string
c5sym_sta1_2:
default: ''
type: string
c5sym_sta2_1:
default: ''
type: string
c5sym_sta2_2:
default: ''
type: string
c5sym_sta3_1:
default: ''
type: string
c5sym_sta3_2:
default: ''
type: string
c5sym_sta4_1:
default: ''
type: string
c5sym_sta4_2:
default: ''
type: string
c5sym_sta5_1:
default: ''
type: string
c5sym_sta5_2:
default: ''
type: string
c6sym_end1_1:
default: ''
type: string
c6sym_end2_1:
default: ''
type: string
c6sym_end3_1:
default: ''
type: string
c6sym_end4_1:
default: ''
type: string
c6sym_end5_1:
default: ''
type: string
c6sym_end6_1:
default: ''
type: string
c6sym_seg1_1:
default: ''
type: string
c6sym_seg2_1:
default: ''
type: string
c6sym_seg3_1:
default: ''
type: string
c6sym_seg4_1:
default: ''
type: string
c6sym_seg5_1:
default: ''
type: string
c6sym_seg6_1:
default: ''
type: string
c6sym_sta1_1:
default: ''
type: string
c6sym_sta2_1:
default: ''
type: string
c6sym_sta3_1:
default: ''
type: string
c6sym_sta4_1:
default: ''
type: string
c6sym_sta5_1:
default: ''
type: string
c6sym_sta6_1:
default: ''
type: string
cmrest:
default: false
description: TODO
type: boolean
cmtight:
default: false
description: TODO
type: boolean
cns_exe_9:
default: ''
type: string
dielec:
default: rdie
type: string
dihe_fname:
default: ''
type: string
dihedflag:
default: true
description: TODO
type: boolean
dihedrals_on:
default: false
description: TODO
type: boolean
dihedrals_scale:
default: 200
type: number
dnarest_on:
default: false
description: TODO
type: boolean
elecflag:
default: true
description: TODO
type: boolean
end_fle_10_1:
default: ''
type: string
end_fle_10_2:
default: ''
type: string
end_fle_10_3:
default: ''
type: string
end_fle_10_4:
default: ''
type: string
end_fle_10_5:
default: ''
type: string
end_fle_11_1:
default: ''
type: string
end_fle_11_2:
default: ''
type: string
end_fle_11_3:
default: ''
type: string
end_fle_11_4:
default: ''
type: string
end_fle_11_5:
default: ''
type: string
end_fle_12_1:
default: ''
type: string
end_fle_12_2:
default: ''
type: string
end_fle_12_3:
default: ''
type: string
end_fle_12_4:
default: ''
type: string
end_fle_12_5:
default: ''
type: string
end_fle_13_1:
default: ''
type: string
end_fle_13_2:
default: ''
type: string
end_fle_13_3:
default: ''
type: string
end_fle_13_4:
default: ''
type: string
end_fle_13_5:
default: ''
type: string
end_fle_14_1:
default: ''
type: string
end_fle_14_2:
default: ''
type: string
end_fle_14_3:
default: ''
type: string
end_fle_14_4:
default: ''
type: string
end_fle_14_5:
default: ''
type: string
end_fle_15_1:
default: ''
type: string
end_fle_15_2:
default: ''
type: string
end_fle_15_3:
default: ''
type: string
end_fle_15_4:
default: ''
type: string
end_fle_15_5:
default: ''
type: string
end_fle_16_1:
default: ''
type: string
end_fle_16_2:
default: ''
type: string
end_fle_16_3:
default: ''
type: string
end_fle_16_4:
default: ''
type: string
end_fle_16_5:
default: ''
type: string
end_fle_17_1:
default: ''
type: string
end_fle_17_2:
default: ''
type: string
end_fle_17_3:
default: ''
type: string
end_fle_17_4:
default: ''
type: string
end_fle_17_5:
default: ''
type: string
end_fle_18_1:
default: ''
type: string
end_fle_18_2:
default: ''
type: string
end_fle_18_3:
default: ''
type: string
end_fle_18_4:
default: ''
type: string
end_fle_18_5:
default: ''
type: string
end_fle_19_1:
default: ''
type: string
end_fle_19_2:
default: ''
type: string
end_fle_19_3:
default: ''
type: string
end_fle_19_4:
default: ''
type: string
end_fle_19_5:
default: ''
type: string
end_fle_1_1:
default: ''
type: string
end_fle_1_2:
default: ''
type: string
end_fle_1_3:
default: ''
type: string
end_fle_1_4:
default: ''
type: string
end_fle_1_5:
default: ''
type: string
end_fle_20_1:
default: ''
type: string
end_fle_20_2:
default: ''
type: string
end_fle_20_3:
default: ''
type: string
end_fle_20_4:
default: ''
type: string
end_fle_20_5:
default: ''
type: string
end_fle_2_1:
default: ''
type: string
end_fle_2_2:
default: ''
type: string
end_fle_2_3:
default: ''
type: string
end_fle_2_4:
default: ''
type: string
end_fle_2_5:
default: ''
type: string
end_fle_3_1:
default: ''
type: string
end_fle_3_2:
default: ''
type: string
end_fle_3_3:
default: ''
type: string
end_fle_3_4:
default: ''
type: string
end_fle_3_5:
default: ''
type: string
end_fle_4_1:
default: ''
type: string
end_fle_4_2:
default: ''
type: string
end_fle_4_3:
default: ''
type: string
end_fle_4_4:
default: ''
type: string
end_fle_4_5:
default: ''
type: string
end_fle_5_1:
default: ''
type: string
end_fle_5_2:
default: ''
type: string
end_fle_5_3:
default: ''
type: string
end_fle_5_4:
default: ''
type: string
end_fle_5_5:
default: ''
type: string
end_fle_6_1:
default: ''
type: string
end_fle_6_2:
default: ''
type: string
end_fle_6_3:
default: ''
type: string
end_fle_6_4:
default: ''
type: string
end_fle_6_5:
default: ''
type: string
end_fle_7_1:
default: ''
type: string
end_fle_7_2:
default: ''
type: string
end_fle_7_3:
default: ''
type: string
end_fle_7_4:
default: ''
type: string
end_fle_7_5:
default: ''
type: string
end_fle_8_1:
default: ''
type: string
end_fle_8_2:
default: ''
type: string
end_fle_8_3:
default: ''
type: string
end_fle_8_4:
default: ''
type: string
end_fle_8_5:
default: ''
type: string
end_fle_9_1:
default: ''
type: string
end_fle_9_2:
default: ''
type: string
end_fle_9_3:
default: ''
type: string
end_fle_9_4:
default: ''
type: string
end_fle_9_5:
default: ''
type: string
end_seg_1:
default: ''
type: string
end_seg_10:
default: ''
type: string
end_seg_10_1:
default: ''
type: string
end_seg_10_10:
default: ''
type: string
end_seg_10_2:
default: ''
type: string
end_seg_10_3:
default: ''
type: string
end_seg_10_4:
default: ''
type: string
end_seg_10_5:
default: ''
type: string
end_seg_10_6:
default: ''
type: string
end_seg_10_7:
default: ''
type: string
end_seg_10_8:
default: ''
type: string
end_seg_10_9:
default: ''
type: string
end_seg_11_1:
default: ''
type: string
end_seg_11_10:
default: ''
type: string
end_seg_11_2:
default: ''
type: string
end_seg_11_3:
default: ''
type: string
end_seg_11_4:
default: ''
type: string
end_seg_11_5:
default: ''
type: string
end_seg_11_6:
default: ''
type: string
end_seg_11_7:
default: ''
type: string
end_seg_11_8:
default: ''
type: string
end_seg_11_9:
default: ''
type: string
end_seg_12_1:
default: ''
type: string
end_seg_12_10:
default: ''
type: string
end_seg_12_2:
default: ''
type: string
end_seg_12_3:
default: ''
type: string
end_seg_12_4:
default: ''
type: string
end_seg_12_5:
default: ''
type: string
end_seg_12_6:
default: ''
type: string
end_seg_12_7:
default: ''
type: string
end_seg_12_8:
default: ''
type: string
end_seg_12_9:
default: ''
type: string
end_seg_13_1:
default: ''
type: string
end_seg_13_10:
default: ''
type: string
end_seg_13_2:
default: ''
type: string
end_seg_13_3:
default: ''
type: string
end_seg_13_4:
default: ''
type: string
end_seg_13_5:
default: ''
type: string
end_seg_13_6:
default: ''
type: string
end_seg_13_7:
default: ''
type: string
end_seg_13_8:
default: ''
type: string
end_seg_13_9:
default: ''
type: string
end_seg_14_1:
default: ''
type: string
end_seg_14_10:
default: ''
type: string
end_seg_14_2:
default: ''
type: string
end_seg_14_3:
default: ''
type: string
end_seg_14_4:
default: ''
type: string
end_seg_14_5:
default: ''
type: string
end_seg_14_6:
default: ''
type: string
end_seg_14_7:
default: ''
type: string
end_seg_14_8:
default: ''
type: string
end_seg_14_9:
default: ''
type: string
end_seg_15_1:
default: ''
type: string
end_seg_15_10:
default: ''
type: string
end_seg_15_2:
default: ''
type: string
end_seg_15_3:
default: ''
type: string
end_seg_15_4:
default: ''
type: string
end_seg_15_5:
default: ''
type: string
end_seg_15_6:
default: ''
type: string
end_seg_15_7:
default: ''
type: string
end_seg_15_8:
default: ''
type: string
end_seg_15_9:
default: ''
type: string
end_seg_16_1:
default: ''
type: string
end_seg_16_10:
default: ''
type: string
end_seg_16_2:
default: ''
type: string
end_seg_16_3:
default: ''
type: string
end_seg_16_4:
default: ''
type: string
end_seg_16_5:
default: ''
type: string
end_seg_16_6:
default: ''
type: string
end_seg_16_7:
default: ''
type: string
end_seg_16_8:
default: ''
type: string
end_seg_16_9:
default: ''
type: string
end_seg_17_1:
default: ''
type: string
end_seg_17_10:
default: ''
type: string
end_seg_17_2:
default: ''
type: string
end_seg_17_3:
default: ''
type: string
end_seg_17_4:
default: ''
type: string
end_seg_17_5:
default: ''
type: string
end_seg_17_6:
default: ''
type: string
end_seg_17_7:
default: ''
type: string
end_seg_17_8:
default: ''
type: string
end_seg_17_9:
default: ''
type: string
end_seg_18_1:
default: ''
type: string
end_seg_18_10:
default: ''
type: string
end_seg_18_2:
default: ''
type: string
end_seg_18_3:
default: ''
type: string
end_seg_18_4:
default: ''
type: string
end_seg_18_5:
default: ''
type: string
end_seg_18_6:
default: ''
type: string
end_seg_18_7:
default: ''
type: string
end_seg_18_8:
default: ''
type: string
end_seg_18_9:
default: ''
type: string
end_seg_19_1:
default: ''
type: string
end_seg_19_10:
default: ''
type: string
end_seg_19_2:
default: ''
type: string
end_seg_19_3:
default: ''
type: string
end_seg_19_4:
default: ''
type: string
end_seg_19_5:
default: ''
type: string
end_seg_19_6:
default: ''
type: string
end_seg_19_7:
default: ''
type: string
end_seg_19_8:
default: ''
type: string
end_seg_19_9:
default: ''
type: string
end_seg_1_1:
default: ''
type: string
end_seg_1_10:
default: ''
type: string
end_seg_1_2:
default: ''
type: string
end_seg_1_3:
default: ''
type: string
end_seg_1_4:
default: ''
type: string
end_seg_1_5:
default: ''
type: string
end_seg_1_6:
default: ''
type: string
end_seg_1_7:
default: ''
type: string
end_seg_1_8:
default: ''
type: string
end_seg_1_9:
default: ''
type: string
end_seg_2:
default: ''
type: string
end_seg_20_1:
default: ''
type: string
end_seg_20_10:
default: ''
type: string
end_seg_20_2:
default: ''
type: string
end_seg_20_3:
default: ''
type: string
end_seg_20_4:
default: ''
type: string
end_seg_20_5:
default: ''
type: string
end_seg_20_6:
default: ''
type: string
end_seg_20_7:
default: ''
type: string
end_seg_20_8:
default: ''
type: string
end_seg_20_9:
default: ''
type: string
end_seg_2_1:
default: ''
type: string
end_seg_2_10:
default: ''
type: string
end_seg_2_2:
default: ''
type: string
end_seg_2_3:
default: ''
type: string
end_seg_2_4:
default: ''
type: string
end_seg_2_5:
default: ''
type: string
end_seg_2_6:
default: ''
type: string
end_seg_2_7:
default: ''
type: string
end_seg_2_8:
default: ''
type: string
end_seg_2_9:
default: ''
type: string
end_seg_3:
default: ''
type: string
end_seg_3_1:
default: ''
type: string
end_seg_3_10:
default: ''
type: string
end_seg_3_2:
default: ''
type: string
end_seg_3_3:
default: ''
type: string
end_seg_3_4:
default: ''
type: string
end_seg_3_5:
default: ''
type: string
end_seg_3_6:
default: ''
type: string
end_seg_3_7:
default: ''
type: string
end_seg_3_8:
default: ''
type: string
end_seg_3_9:
default: ''
type: string
end_seg_4:
default: ''
type: string
end_seg_4_1:
default: ''
type: string
end_seg_4_10:
default: ''
type: string
end_seg_4_2:
default: ''
type: string
end_seg_4_3:
default: ''
type: string
end_seg_4_4:
default: ''
type: string
end_seg_4_5:
default: ''
type: string
end_seg_4_6:
default: ''
type: string
end_seg_4_7:
default: ''
type: string
end_seg_4_8:
default: ''
type: string
end_seg_4_9:
default: ''
type: string
end_seg_5:
default: ''
type: string
end_seg_5_1:
default: ''
type: string
end_seg_5_10:
default: ''
type: string
end_seg_5_2:
default: ''
type: string
end_seg_5_3:
default: ''
type: string
end_seg_5_4:
default: ''
type: string
end_seg_5_5:
default: ''
type: string
end_seg_5_6:
default: ''
type: string
end_seg_5_7:
default: ''
type: string
end_seg_5_8:
default: ''
type: string
end_seg_5_9:
default: ''
type: string
end_seg_6:
default: ''
type: string
end_seg_7:
default: ''
type: string
end_seg_7_1:
default: ''
type: string
end_seg_7_10:
default: ''
type: string
end_seg_7_2:
default: ''
type: string
end_seg_7_3:
default: ''
type: string
end_seg_7_4:
default: ''
type: string
end_seg_7_5:
default: ''
type: string
end_seg_7_6:
default: ''
type: string
end_seg_7_7:
default: ''
type: string
end_seg_7_8:
default: ''
type: string
end_seg_7_9:
default: ''
type: string
end_seg_8:
default: ''
type: string
end_seg_8_1:
default: ''
type: string
end_seg_8_10:
default: ''
type: string
end_seg_8_2:
default: ''
type: string
end_seg_8_3:
default: ''
type: string
end_seg_8_4:
default: ''
type: string
end_seg_8_5:
default: ''
type: string
end_seg_8_6:
default: ''
type: string
end_seg_8_7:
default: ''
type: string
end_seg_8_8:
default: ''
type: string
end_seg_8_9:
default: ''
type: string
end_seg_9:
default: ''
type: string
end_seg_9_1:
default: ''
type: string
end_seg_9_10:
default: ''
type: string
end_seg_9_2:
default: ''
type: string
end_seg_9_3:
default: ''
type: string
end_seg_9_4:
default: ''
type: string
end_seg_9_5:
default: ''
type: string
end_seg_9_6:
default: ''
type: string
end_seg_9_7:
default: ''
type: string
end_seg_9_8:
default: ''
type: string
end_seg_9_9:
default: ''
type: string
epsilon:
default: 1.0
type: number
error_dih:
default: 10
type: number
fix_origin_1:
default: false
description: TODO
type: boolean
fix_origin_10:
default: false
description: TODO
type: boolean
fix_origin_11:
default: false
description: TODO
type: boolean
fix_origin_12:
default: false
description: TODO
type: boolean
fix_origin_13:
default: false
description: TODO
type: boolean
fix_origin_14:
default: false
description: TODO
type: boolean
fix_origin_15:
default: false
description: TODO
type: boolean
fix_origin_16:
default: false
description: TODO
type: boolean
fix_origin_17:
default: false
description: TODO
type: boolean
fix_origin_18:
default: false
description: TODO
type: boolean
fix_origin_19:
default: false
description: TODO
type: boolean
fix_origin_2:
default: false
description: TODO
type: boolean
fix_origin_20:
default: false
description: TODO
type: boolean
fix_origin_3:
default: false
description: TODO
type: boolean
fix_origin_4:
default: false
description: TODO
type: boolean
fix_origin_5:
default: false
description: TODO
type: boolean
fix_origin_6:
default: false
description: TODO
type: boolean
fix_origin_7:
default: false
description: TODO
type: boolean
fix_origin_8:
default: false
description: TODO
type: boolean
fix_origin_9:
default: false
description: TODO
type: boolean
hbond_fname:
default: ''
type: string
hbond_scale:
default: 50
type: number
hbonds_on:
default: false
description: TODO
type: boolean
iniseed:
default: 917
type: number
int_10_1:
default: N.A.
type: string
int_10_10:
default: 1.0
type: number
int_10_11:
default: 1.0
type: number
int_10_12:
default: 1.0
type: number
int_10_13:
default: 1.0
type: number
int_10_14:
default: 1.0
type: number
int_10_15:
default: 1.0
type: number
int_10_16:
default: 1.0
type: number
int_10_17:
default: 1.0
type: number
int_10_18:
default: 1.0
type: number
int_10_19:
default: 1.0
type: number
int_10_2:
default: N.A.
type: string
int_10_20:
default: 1.0
type: number
int_10_3:
default: N.A.
type: string
int_10_4:
default: N.A.
type: string
int_10_5:
default: N.A.
type: string
int_10_6:
default: N.A.
type: string
int_10_7:
default: N.A.
type: string
int_10_8:
default: N.A.
type: string
int_10_9:
default: N.A.
type: string
int_11_1:
default: N.A.
type: string
int_11_10:
default: N.A.
type: string
int_11_11:
default: 1.0
type: number
int_11_12:
default: 1.0
type: number
int_11_13:
default: 1.0
type: number
int_11_14:
default: 1.0
type: number
int_11_15:
default: 1.0
type: number
int_11_16:
default: 1.0
type: number
int_11_17:
default: 1.0
type: number
int_11_18:
default: 1.0
type: number
int_11_19:
default: 1.0
type: number
int_11_2:
default: N.A.
type: string
int_11_20:
default: 1.0
type: number
int_11_3:
default: N.A.
type: string
int_11_4:
default: N.A.
type: string
int_11_5:
default: N.A.
type: string
int_11_6:
default: N.A.
type: string
int_11_7:
default: N.A.
type: string
int_11_8:
default: N.A.
type: string
int_11_9:
default: N.A.
type: string
int_12_1:
default: N.A.
type: string
int_12_10:
default: N.A.
type: string
int_12_11:
default: N.A.
type: string
int_12_12:
default: 1.0
type: number
int_12_13:
default: 1.0
type: number
int_12_14:
default: 1.0
type: number
int_12_15:
default: 1.0
type: number
int_12_16:
default: 1.0
type: number
int_12_17:
default: 1.0
type: number
int_12_18:
default: 1.0
type: number
int_12_19:
default: 1.0
type: number
int_12_2:
default: N.A.
type: string
int_12_20:
default: 1.0
type: number
int_12_3:
default: N.A.
type: string
int_12_4:
default: N.A.
type: string
int_12_5:
default: N.A.
type: string
int_12_6:
default: N.A.
type: string
int_12_7:
default: N.A.
type: string
int_12_8:
default: N.A.
type: string
int_12_9:
default: N.A.
type: string
int_13_1:
default: N.A.
type: string
int_13_10:
default: N.A.
type: string
int_13_11:
default: N.A.
type: string
int_13_12:
default: N.A.
type: string
int_13_13:
default: 1.0
type: number
int_13_14:
default: 1.0
type: number
int_13_15:
default: 1.0
type: number
int_13_16:
default: 1.0
type: number
int_13_17:
default: 1.0
type: number
int_13_18:
default: 1.0
type: number
int_13_19:
default: 1.0
type: number
int_13_2:
default: N.A.
type: string
int_13_20:
default: 1.0
type: number
int_13_3:
default: N.A.
type: string
int_13_4:
default: N.A.
type: string
int_13_5:
default: N.A.
type: string
int_13_6:
default: N.A.
type: string
int_13_7:
default: N.A.
type: string
int_13_8:
default: N.A.
type: string
int_13_9:
default: N.A.
type: string
int_14_1:
default: N.A.
type: string
int_14_10:
default: N.A.
type: string
int_14_11:
default: N.A.
type: string
int_14_12:
default: N.A.
type: string
int_14_13:
default: N.A.
type: string
int_14_14:
default: 1.0
type: number
int_14_15:
default: 1.0
type: number
int_14_16:
default: 1.0
type: number
int_14_17:
default: 1.0
type: number
int_14_18:
default: 1.0
type: number
int_14_19:
default: 1.0
type: number
int_14_2:
default: N.A.
type: string
int_14_20:
default: 1.0
type: number
int_14_3:
default: N.A.
type: string
int_14_4:
default: N.A.
type: string
int_14_5:
default: N.A.
type: string
int_14_6:
default: N.A.
type: string
int_14_7:
default: N.A.
type: string
int_14_8:
default: N.A.
type: string
int_14_9:
default: N.A.
type: string
int_15_10:
default: N.A.
type: string
int_15_11:
default: N.A.
type: string
int_15_12:
default: N.A.
type: string
int_15_13:
default: N.A.
type: string
int_15_14:
default: N.A.
type: string
int_15_15:
default: 1.0
type: number
int_15_16:
default: 1.0
type: number
int_15_17:
default: 1.0
type: number
int_15_18:
default: 1.0
type: number
int_15_19:
default: 1.0
type: number
int_15_2:
default: N.A.
type: string
int_15_20:
default: 1.0
type: number
int_15_3:
default: N.A.
type: string
int_15_4:
default: N.A.
type: string
int_15_5:
default: N.A.
type: string
int_15_6:
default: N.A.
type: string
int_15_7:
default: N.A.
type: string
int_15_8:
default: N.A.
type: string
int_15_9:
default: N.A.
type: string
int_16_1:
default: N.A.
type: string
int_16_10:
default: N.A.
type: string
int_16_11:
default: N.A.
type: string
int_16_12:
default: N.A.
type: string
int_16_13:
default: N.A.
type: string
int_16_14:
default: N.A.
type: string
int_16_15:
default: N.A.
type: string
int_16_16:
default: 1.0
type: number
int_16_17:
default: 1.0
type: number
int_16_18:
default: 1.0
type: number
int_16_19:
default: 1.0
type: number
int_16_2:
default: N.A.
type: string
int_16_20:
default: 1.0
type: number
int_16_3:
default: N.A.
type: string
int_16_4:
default: N.A.
type: string
int_16_5:
default: N.A.
type: string
int_16_6:
default: N.A.
type: string
int_16_7:
default: N.A.
type: string
int_16_8:
default: N.A.
type: string
int_16_9:
default: N.A.
type: string
int_17_1:
default: N.A.
type: string
int_17_10:
default: N.A.
type: string
int_17_11:
default: N.A.
type: string
int_17_12:
default: N.A.
type: string
int_17_13:
default: N.A.
type: string
int_17_14:
default: N.A.
type: string
int_17_15:
default: N.A.
type: string
int_17_16:
default: N.A.
type: string
int_17_17:
default: 1.0
type: number
int_17_18:
default: 1.0
type: number
int_17_19:
default: 1.0
type: number
int_17_2:
default: N.A.
type: string
int_17_20:
default: 1.0
type: number
int_17_3:
default: N.A.
type: string
int_17_4:
default: N.A.
type: string
int_17_5:
default: N.A.
type: string
int_17_6:
default: N.A.
type: string
int_17_7:
default: N.A.
type: string
int_17_8:
default: N.A.
type: string
int_17_9:
default: N.A.
type: string
int_18_1:
default: N.A.
type: string
int_18_10:
default: N.A.
type: string
int_18_11:
default: N.A.
type: string
int_18_12:
default: N.A.
type: string
int_18_13:
default: N.A.
type: string
int_18_14:
default: N.A.
type: string
int_18_15:
default: N.A.
type: string
int_18_16:
default: N.A.
type: string
int_18_17:
default: N.A.
type: string
int_18_18:
default: 1.0
type: number
int_18_19:
default: 1.0
type: number
int_18_2:
default: N.A.
type: string
int_18_20:
default: 1.0
type: number
int_18_3:
default: N.A.
type: string
int_18_4:
default: N.A.
type: string
int_18_5:
default: N.A.
type: string
int_18_6:
default: N.A.
type: string
int_18_7:
default: N.A.
type: string
int_18_8:
default: N.A.
type: string
int_18_9:
default: N.A.
type: string
int_19_1:
default: N.A.
type: string
int_19_10:
default: N.A.
type: string
int_19_11:
default: N.A.
type: string
int_19_12:
default: N.A.
type: string
int_19_13:
default: N.A.
type: string
int_19_14:
default: N.A.
type: string
int_19_15:
default: N.A.
type: string
int_19_16:
default: N.A.
type: string
int_19_17:
default: N.A.
type: string
int_19_18:
default: N.A.
type: string
int_19_19:
default: 1.0
type: number
int_19_2:
default: N.A.
type: string
int_19_20:
default: 1.0
type: number
int_19_3:
default: N.A.
type: string
int_19_4:
default: N.A.
type: string
int_19_5:
default: N.A.
type: string
int_19_6:
default: N.A.
type: string
int_19_7:
default: N.A.
type: string
int_19_8:
default: N.A.
type: string
int_19_9:
default: N.A.
type: string
int_1_1:
default: 1.0
type: number
int_1_10:
default: 1.0
type: number
int_1_11:
default: 1.0
type: number
int_1_12:
default: 1.0
type: number
int_1_13:
default: 1.0
type: number
int_1_14:
default: 1.0
type: number
int_1_15:
default: 1.0
type: number
int_1_16:
default: 1.0
type: number
int_1_17:
default: 1.0
type: number
int_1_18:
default: 1.0
type: number
int_1_19:
default: 1.0
type: number
int_1_2:
default: 1.0
type: number
int_1_20:
default: 1.0
type: number
int_1_3:
default: 1.0
type: number
int_1_4:
default: 1.0
type: number
int_1_5:
default: 1.0
type: number
int_1_6:
default: 1.0
type: number
int_1_7:
default: 1.0
type: number
int_1_8:
default: 1.0
type: number
int_1_9:
default: 1.0
type: number
int_20_1:
default: N.A.
type: string
int_20_10:
default: N.A.
type: string
int_20_11:
default: N.A.
type: string
int_20_12:
default: N.A.
type: string
int_20_13:
default: N.A.
type: string
int_20_14:
default: N.A.
type: string
int_20_15:
default: N.A.
type: string
int_20_16:
default: N.A.
type: string
int_20_17:
default: N.A.
type: string
int_20_18:
default: N.A.
type: string
int_20_19:
default: N.A.
type: string
int_20_2:
default: N.A.
type: string
int_20_20:
default: 1.0
type: number
int_20_3:
default: N.A.
type: string
int_20_4:
default: N.A.
type: string
int_20_5:
default: N.A.
type: string
int_20_6:
default: N.A.
type: string
int_20_7:
default: N.A.
type: string
int_20_8:
default: N.A.
type: string
int_20_9:
default: N.A.
type: string
int_2_1:
default: N.A.
type: string
int_2_10:
default: 1.0
type: number
int_2_11:
default: 1.0
type: number
int_2_12:
default: 1.0
type: number
int_2_13:
default: 1.0
type: number
int_2_14:
default: 1.0
type: number
int_2_15:
default: 1.0
type: number
int_2_16:
default: 1.0
type: number
int_2_17:
default: 1.0
type: number
int_2_18:
default: 1.0
type: number
int_2_19:
default: 1.0
type: number
int_2_2:
default: 1.0
type: number
int_2_20:
default: 1.0
type: number
int_2_3:
default: 1.0
type: number
int_2_4:
default: 1.0
type: number
int_2_5:
default: 1.0
type: number
int_2_6:
default: 1.0
type: number
int_2_7:
default: 1.0
type: number
int_2_8:
default: 1.0
type: number
int_2_9:
default: 1.0
type: number
int_3_1:
default: N.A.
type: string
int_3_10:
default: 1.0
type: number
int_3_11:
default: 1.0
type: number
int_3_12:
default: 1.0
type: number
int_3_13:
default: 1.0
type: number
int_3_14:
default: 1.0
type: number
int_3_15:
default: 1.0
type: number
int_3_16:
default: 1.0
type: number
int_3_17:
default: 1.0
type: number
int_3_18:
default: 1.0
type: number
int_3_19:
default: 1.0
type: number
int_3_2:
default: N.A.
type: string
int_3_20:
default: 1.0
type: number
int_3_3:
default: 1.0
type: number
int_3_4:
default: 1.0
type: number
int_3_5:
default: 1.0
type: number
int_3_6:
default: 1.0
type: number
int_3_7:
default: 1.0
type: number
int_3_8:
default: 1.0
type: number
int_3_9:
default: 1.0
type: number
int_4_1:
default: N.A.
type: string
int_4_10:
default: 1.0
type: number
int_4_11:
default: 1.0
type: number
int_4_12:
default: 1.0
type: number
int_4_13:
default: 1.0
type: number
int_4_14:
default: 1.0
type: number
int_4_15:
default: 1.0
type: number
int_4_16:
default: 1.0
type: number
int_4_17:
default: 1.0
type: number
int_4_18:
default: 1.0
type: number
int_4_19:
default: 1.0
type: number
int_4_2:
default: N.A.
type: string
int_4_20:
default: 1.0
type: number
int_4_3:
default: N.A.
type: string
int_4_4:
default: 1.0
type: number
int_4_5:
default: 1.0
type: number
int_4_6:
default: 1.0
type: number
int_4_7:
default: 1.0
type: number
int_4_8:
default: 1.0
type: number
int_4_9:
default: 1.0
type: number
int_5_1:
default: N.A.
type: string
int_5_10:
default: 1.0
type: number
int_5_11:
default: 1.0
type: number
int_5_12:
default: 1.0
type: number
int_5_13:
default: 1.0
type: number
int_5_14:
default: 1.0
type: number
int_5_15:
default: 1.0
type: number
int_5_16:
default: 1.0
type: number
int_5_17:
default: 1.0
type: number
int_5_18:
default: 1.0
type: number
int_5_19:
default: 1.0
type: number
int_5_2:
default: N.A.
type: string
int_5_20:
default: 1.0
type: number
int_5_3:
default: N.A.
type: string
int_5_4:
default: N.A.
type: string
int_5_5:
default: 1.0
type: number
int_5_6:
default: 1.0
type: number
int_5_7:
default: 1.0
type: number
int_5_8:
default: 1.0
type: number
int_5_9:
default: 1.0
type: number
int_6_1:
default: N.A.
type: string
int_6_10:
default: 1.0
type: number
int_6_11:
default: 1.0
type: number
int_6_12:
default: 1.0
type: number
int_6_13:
default: 1.0
type: number
int_6_14:
default: 1.0
type: number
int_6_15:
default: 1.0
type: number
int_6_16:
default: 1.0
type: number
int_6_17:
default: 1.0
type: number
int_6_18:
default: 1.0
type: number
int_6_19:
default: 1.0
type: number
int_6_2:
default: N.A.
type: string
int_6_20:
default: 1.0
type: number
int_6_3:
default: N.A.
type: string
int_6_4:
default: N.A.
type: string
int_6_5:
default: N.A.
type: string
int_6_6:
default: 1.0
type: number
int_6_7:
default: 1.0
type: number
int_6_8:
default: 1.0
type: number
int_6_9:
default: 1.0
type: number
int_7_1:
default: N.A.
type: string
int_7_10:
default: 1.0
type: number
int_7_11:
default: 1.0
type: number
int_7_12:
default: 1.0
type: number
int_7_13:
default: 1.0
type: number
int_7_14:
default: 1.0
type: number
int_7_15:
default: 1.0
type: number
int_7_16:
default: 1.0
type: number
int_7_17:
default: 1.0
type: number
int_7_18:
default: 1.0
type: number
int_7_19:
default: 1.0
type: number
int_7_2:
default: N.A.
type: string
int_7_20:
default: 1.0
type: number
int_7_3:
default: N.A.
type: string
int_7_4:
default: N.A.
type: string
int_7_5:
default: N.A.
type: string
int_7_6:
default: N.A.
type: string
int_7_7:
default: 1.0
type: number
int_7_8:
default: 1.0
type: number
int_7_9:
default: 1.0
type: number
int_8_1:
default: N.A.
type: string
int_8_10:
default: 1.0
type: number
int_8_11:
default: 1.0
type: number
int_8_12:
default: 1.0
type: number
int_8_13:
default: 1.0
type: number
int_8_14:
default: 1.0
type: number
int_8_15:
default: 1.0
type: number
int_8_16:
default: 1.0
type: number
int_8_17:
default: 1.0
type: number
int_8_18:
default: 1.0
type: number
int_8_19:
default: 1.0
type: number
int_8_2:
default: N.A.
type: string
int_8_20:
default: 1.0
type: number
int_8_3:
default: N.A.
type: string
int_8_4:
default: N.A.
type: string
int_8_5:
default: N.A.
type: string
int_8_6:
default: N.A.
type: string
int_8_7:
default: N.A.
type: string
int_8_8:
default: 1.0
type: number
int_8_9:
default: 1.0
type: number
int_9_1:
default: N.A.
type: string
int_9_10:
default: 1.0
type: number
int_9_11:
default: 1.0
type: number
int_9_12:
default: 1.0
type: number
int_9_13:
default: 1.0
type: number
int_9_14:
default: 1.0
type: number
int_9_15:
default: 1.0
type: number
int_9_16:
default: 1.0
type: number
int_9_17:
default: 1.0
type: number
int_9_18:
default: 1.0
type: number
int_9_19:
default: 1.0
type: number
int_9_2:
default: N.A.
type: string
int_9_20:
default: 1.0
type: number
int_9_3:
default: N.A.
type: string
int_9_4:
default: N.A.
type: string
int_9_5:
default: N.A.
type: string
int_9_6:
default: N.A.
type: string
int_9_7:
default: N.A.
type: string
int_9_8:
default: N.A.
type: string
int_9_9:
default: 1.0
type: number
kcont:
default: 1.0
type: number
keepwater:
default: false
description: TODO
type: boolean
kncs:
default: 1.0
type: number
ksurf:
default: 1.0
type: number
ksym:
default: 10.0
type: number
ligand_param_fname:
default: ''
type: string
ligand_top_fname:
default: ''
type: string
log_level:
default: verbose
type: string
ncs_end1_1:
default: ''
type: string
ncs_end1_2:
default: ''
type: string
ncs_end1_3:
default: ''
type: string
ncs_end1_4:
default: ''
type: string
ncs_end1_5:
default: ''
type: string
ncs_end2_1:
default: ''
type: string
ncs_end2_2:
default: ''
type: string
ncs_end2_3:
default: ''
type: string
ncs_end2_4:
default: ''
type: string
ncs_end2_5:
default: ''
type: string
ncs_on:
default: false
description: TODO
type: boolean
ncs_seg1_1:
default: ''
type: string
ncs_seg1_2:
default: ''
type: string
ncs_seg1_3:
default: ''
type: string
ncs_seg1_4:
default: ''
type: string
ncs_seg1_5:
default: ''
type: string
ncs_seg2_1:
default: ''
type: string
ncs_seg2_2:
default: ''
type: string
ncs_seg2_3:
default: ''
type: string
ncs_seg2_4:
default: ''
type: string
ncs_seg2_5:
default: ''
type: string
ncs_sta1_1:
default: ''
type: string
ncs_sta1_2:
default: ''
type: string
ncs_sta1_3:
default: ''
type: string
ncs_sta1_4:
default: ''
type: string
ncs_sta1_5:
default: ''
type: string
ncs_sta2_1:
default: ''
type: string
ncs_sta2_2:
default: ''
type: string
ncs_sta2_3:
default: ''
type: string
ncs_sta2_4:
default: ''
type: string
ncs_sta2_5:
default: ''
type: string
ncvpart:
default: 2
type: number
nfle_1:
default: 0
type: number
nfle_10:
default: 0
type: number
nfle_11:
default: 0
type: number
nfle_12:
default: 0
type: number
nfle_13:
default: 0
type: number
nfle_14:
default: 0
type: number
nfle_15:
default: 0
type: number
nfle_16:
default: 0
type: number
nfle_17:
default: 0
type: number
nfle_18:
default: 0
type: number
nfle_19:
default: 0
type: number
nfle_2:
default: 0
type: number
nfle_20:
default: 0
type: number
nfle_3:
default: 0
type: number
nfle_4:
default: 0
type: number
nfle_5:
default: 0
type: number
nfle_6:
default: 0
type: number
nfle_7:
default: 0
type: number
nfle_8:
default: 0
type: number
nfle_9:
default: 0
type: number
noecv:
default: false
description: TODO
type: boolean
nseg_1:
default: -1
type: number
nseg_10:
default: -1
type: number
nseg_11:
default: -1
type: number
nseg_12:
default: -1
type: number
nseg_13:
default: -1
type: number
nseg_14:
default: -1
type: number
nseg_15:
default: -1
type: number
nseg_16:
default: -1
type: number
nseg_17:
default: -1
type: number
nseg_18:
default: -1
type: number
nseg_19:
default: -1
type: number
nseg_2:
default: -1
type: number
nseg_20:
default: -1
type: number
nseg_3:
default: -1
type: number
nseg_4:
default: -1
type: number
nseg_5:
default: -1
type: number
nseg_6:
default: -1
type: number
nseg_7:
default: -1
type: number
nseg_8:
default: -1
type: number
nseg_9:
default: -1
type: number
numc2sym:
default: 0
type: number
numc3sym:
default: 0
type: number
numc4sym:
default: 0
type: number
numc5sym:
default: 0
type: number
numc6sym:
default: 0
type: number
numncs:
default: 0
type: number
nums3sym:
default: 0
type: number
par_nonbonded:
default: OPLSX
type: string
prot_segid_1:
default: A
type: string
prot_segid_10:
default: J
type: string
prot_segid_11:
default: K
type: string
prot_segid_12:
default: L
type: string
prot_segid_13:
default: M
type: string
prot_segid_14:
default: N
type: string
prot_segid_15:
default: O
type: string
prot_segid_16:
default: P
type: string
prot_segid_17:
default: Q
type: string
prot_segid_18:
default: R
type: string
prot_segid_19:
default: S
type: string
prot_segid_2:
default: B
type: string
prot_segid_20:
default: T
type: string
prot_segid_3:
default: C
type: string
prot_segid_4:
default: D
type: string
prot_segid_5:
default: E
type: string
prot_segid_6:
default: F
type: string
prot_segid_7:
default: G
type: string
prot_segid_8:
default: H
type: string
prot_segid_9:
default: I
type: string
ranair:
default: false
description: TODO
type: boolean
s3sym_end1_1:
default: ''
type: string
s3sym_end1_2:
default: ''
type: string
s3sym_end1_3:
default: ''
type: string
s3sym_end1_4:
default: ''
type: string
s3sym_end2_1:
default: ''
type: string
s3sym_end2_2:
default: ''
type: string
s3sym_end2_3:
default: ''
type: string
s3sym_end2_4:
default: ''
type: string
s3sym_end3_1:
default: ''
type: string
s3sym_end3_2:
default: ''
type: string
s3sym_end3_3:
default: ''
type: string
s3sym_end3_4:
default: ''
type: string
s3sym_seg1_1:
default: ''
type: string
s3sym_seg1_2:
default: ''
type: string
s3sym_seg1_3:
default: ''
type: string
s3sym_seg1_4:
default: ''
type: string
s3sym_seg2_1:
default: ''
type: string
s3sym_seg2_2:
default: ''
type: string
s3sym_seg2_3:
default: ''
type: string
s3sym_seg2_4:
default: ''
type: string
s3sym_seg3_1:
default: ''
type: string
s3sym_seg3_2:
default: ''
type: string
s3sym_seg3_3:
default: ''
type: string
s3sym_seg3_4:
default: ''
type: string
s3sym_sta1_1:
default: ''
type: string
s3sym_sta1_2:
default: ''
type: string
s3sym_sta1_3:
default: ''
type: string
s3sym_sta1_4:
default: ''
type: string
s3sym_sta2_1:
default: ''
type: string
s3sym_sta2_2:
default: ''
type: string
s3sym_sta2_3:
default: ''
type: string
s3sym_sta2_4:
default: ''
type: string
s3sym_sta3_1:
default: ''
type: string
s3sym_sta3_2:
default: ''
type: string
s3sym_sta3_3:
default: ''
type: string
s3sym_sta3_4:
default: ''
type: string
sampling_factor:
default: 1
type: number
shape_1:
default: false
description: TODO
type: boolean
shape_10:
default: false
description: TODO
type: boolean
shape_11:
default: false
description: TODO
type: boolean
shape_12:
default: false
description: TODO
type: boolean
shape_13:
default: false
description: TODO
type: boolean
shape_14:
default: false
description: TODO
type: boolean
shape_15:
default: false
description: TODO
type: boolean
shape_16:
default: false
description: TODO
type: boolean
shape_17:
default: false
description: TODO
type: boolean
shape_18:
default: false
description: TODO
type: boolean
shape_19:
default: false
description: TODO
type: boolean
shape_2:
default: false
description: TODO
type: boolean
shape_20:
default: false
description: TODO
type: boolean
shape_3:
default: false
description: TODO
type: boolean
shape_4:
default: false
description: TODO
type: boolean
shape_5:
default: false
description: TODO
type: boolean
shape_6:
default: false
description: TODO
type: boolean
shape_7:
default: false
description: TODO
type: boolean
shape_8:
default: false
description: TODO
type: boolean
shape_9:
default: false
description: TODO
type: boolean
ssdihed:
default: none
type: string
start_fle_10_1:
default: ''
type: string
start_fle_10_2:
default: ''
type: string
start_fle_10_3:
default: ''
type: string
start_fle_10_4:
default: ''
type: string
start_fle_10_5:
default: ''
type: string
start_fle_11_1:
default: ''
type: string
start_fle_11_2:
default: ''
type: string
start_fle_11_3:
default: ''
type: string
start_fle_11_4:
default: ''
type: string
start_fle_11_5:
default: ''
type: string
start_fle_12_1:
default: ''
type: string
start_fle_12_2:
default: ''
type: string
start_fle_12_3:
default: ''
type: string
start_fle_12_4:
default: ''
type: string
start_fle_12_5:
default: ''
type: string
start_fle_13_1:
default: ''
type: string
start_fle_13_2:
default: ''
type: string
start_fle_13_3:
default: ''
type: string
start_fle_13_4:
default: ''
type: string
start_fle_13_5:
default: ''
type: string
start_fle_14_1:
default: ''
type: string
start_fle_14_2:
default: ''
type: string
start_fle_14_3:
default: ''
type: string
start_fle_14_4:
default: ''
type: string
start_fle_14_5:
default: ''
type: string
start_fle_15_1:
default: ''
type: string
start_fle_15_2:
default: ''
type: string
start_fle_15_3:
default: ''
type: string
start_fle_15_4:
default: ''
type: string
start_fle_15_5:
default: ''
type: string
start_fle_16_1:
default: ''
type: string
start_fle_16_2:
default: ''
type: string
start_fle_16_3:
default: ''
type: string
start_fle_16_4:
default: ''
type: string
start_fle_16_5:
default: ''
type: string
start_fle_17_1:
default: ''
type: string
start_fle_17_2:
default: ''
type: string
start_fle_17_3:
default: ''
type: string
start_fle_17_4:
default: ''
type: string
start_fle_17_5:
default: ''
type: string
start_fle_18_1:
default: ''
type: string
start_fle_18_2:
default: ''
type: string
start_fle_18_3:
default: ''
type: string
start_fle_18_4:
default: ''
type: string
start_fle_18_5:
default: ''
type: string
start_fle_19_1:
default: ''
type: string
start_fle_19_2:
default: ''
type: string
start_fle_19_3:
default: ''
type: string
start_fle_19_4:
default: ''
type: string
start_fle_19_5:
default: ''
type: string
start_fle_1_1:
default: ''
type: string
start_fle_1_2:
default: ''
type: string
start_fle_1_3:
default: ''
type: string
start_fle_1_4:
default: ''
type: string
start_fle_1_5:
default: ''
type: string
start_fle_20_1:
default: ''
type: string
start_fle_20_2:
default: ''
type: string
start_fle_20_3:
default: ''
type: string
start_fle_20_4:
default: ''
type: string
start_fle_20_5:
default: ''
type: string
start_fle_2_1:
default: ''
type: string
start_fle_2_2:
default: ''
type: string
start_fle_2_3:
default: ''
type: string
start_fle_2_4:
default: ''
type: string
start_fle_2_5:
default: ''
type: string
start_fle_3_1:
default: ''
type: string
start_fle_3_2:
default: ''
type: string
start_fle_3_3:
default: ''
type: string
start_fle_3_4:
default: ''
type: string
start_fle_3_5:
default: ''
type: string
start_fle_4_1:
default: ''
type: string
start_fle_4_2:
default: ''
type: string
start_fle_4_3:
default: ''
type: string
start_fle_4_4:
default: ''
type: string
start_fle_4_5:
default: ''
type: string
start_fle_5_1:
default: ''
type: string
start_fle_5_2:
default: ''
type: string
start_fle_5_3:
default: ''
type: string
start_fle_5_4:
default: ''
type: string
start_fle_5_5:
default: ''
type: string
start_fle_6_1:
default: ''
type: string
start_fle_6_2:
default: ''
type: string
start_fle_6_3:
default: ''
type: string
start_fle_6_4:
default: ''
type: string
start_fle_6_5:
default: ''
type: string
start_fle_7_1:
default: ''
type: string
start_fle_7_2:
default: ''
type: string
start_fle_7_3:
default: ''
type: string
start_fle_7_4:
default: ''
type: string
start_fle_7_5:
default: ''
type: string
start_fle_8_1:
default: ''
type: string
start_fle_8_2:
default: ''
type: string
start_fle_8_3:
default: ''
type: string
start_fle_8_4:
default: ''
type: string
start_fle_8_5:
default: ''
type: string
start_fle_9_1:
default: ''
type: string
start_fle_9_2:
default: ''
type: string
start_fle_9_3:
default: ''
type: string
start_fle_9_4:
default: ''
type: string
start_fle_9_5:
default: ''
type: string
start_seg_1:
default: ''
type: string
start_seg_10:
default: ''
type: string
start_seg_10_1:
default: ''
type: string
start_seg_10_10:
default: ''
type: string
start_seg_10_2:
default: ''
type: string
start_seg_10_3:
default: ''
type: string
start_seg_10_4:
default: ''
type: string
start_seg_10_5:
default: ''
type: string
start_seg_10_6:
default: ''
type: string
start_seg_10_7:
default: ''
type: string
start_seg_10_8:
default: ''
type: string
start_seg_10_9:
default: ''
type: string
start_seg_11_1:
default: ''
type: string
start_seg_11_10:
default: ''
type: string
start_seg_11_2:
default: ''
type: string
start_seg_11_3:
default: ''
type: string
start_seg_11_4:
default: ''
type: string
start_seg_11_5:
default: ''
type: string
start_seg_11_6:
default: ''
type: string
start_seg_11_7:
default: ''
type: string
start_seg_11_8:
default: ''
type: string
start_seg_11_9:
default: ''
type: string
start_seg_12_1:
default: ''
type: string
start_seg_12_10:
default: ''
type: string
start_seg_12_2:
default: ''
type: string
start_seg_12_3:
default: ''
type: string
start_seg_12_4:
default: ''
type: string
start_seg_12_5:
default: ''
type: string
start_seg_12_6:
default: ''
type: string
start_seg_12_7:
default: ''
type: string
start_seg_12_8:
default: ''
type: string
start_seg_12_9:
default: ''
type: string
start_seg_13_1:
default: ''
type: string
start_seg_13_10:
default: ''
type: string
start_seg_13_2:
default: ''
type: string
start_seg_13_3:
default: ''
type: string
start_seg_13_4:
default: ''
type: string
start_seg_13_5:
default: ''
type: string
start_seg_13_6:
default: ''
type: string
start_seg_13_7:
default: ''
type: string
start_seg_13_8:
default: ''
type: string
start_seg_13_9:
default: ''
type: string
start_seg_14_1:
default: ''
type: string
start_seg_14_10:
default: ''
type: string
start_seg_14_2:
default: ''
type: string
start_seg_14_3:
default: ''
type: string
start_seg_14_4:
default: ''
type: string
start_seg_14_5:
default: ''
type: string
start_seg_14_6:
default: ''
type: string
start_seg_14_7:
default: ''
type: string
start_seg_14_8:
default: ''
type: string
start_seg_14_9:
default: ''
type: string
start_seg_15_1:
default: ''
type: string
start_seg_15_10:
default: ''
type: string
start_seg_15_2:
default: ''
type: string
start_seg_15_3:
default: ''
type: string
start_seg_15_4:
default: ''
type: string
start_seg_15_5:
default: ''
type: string
start_seg_15_6:
default: ''
type: string
start_seg_15_7:
default: ''
type: string
start_seg_15_8:
default: ''
type: string
start_seg_15_9:
default: ''
type: string
start_seg_16_1:
default: ''
type: string
start_seg_16_10:
default: ''
type: string
start_seg_16_2:
default: ''
type: string
start_seg_16_3:
default: ''
type: string
start_seg_16_4:
default: ''
type: string
start_seg_16_5:
default: ''
type: string
start_seg_16_6:
default: ''
type: string
start_seg_16_7:
default: ''
type: string
start_seg_16_8:
default: ''
type: string
start_seg_16_9:
default: ''
type: string
start_seg_17_1:
default: ''
type: string
start_seg_17_10:
default: ''
type: string
start_seg_17_2:
default: ''
type: string
start_seg_17_3:
default: ''
type: string
start_seg_17_4:
default: ''
type: string
start_seg_17_5:
default: ''
type: string
start_seg_17_6:
default: ''
type: string
start_seg_17_7:
default: ''
type: string
start_seg_17_8:
default: ''
type: string
start_seg_17_9:
default: ''
type: string
start_seg_18_1:
default: ''
type: string
start_seg_18_10:
default: ''
type: string
start_seg_18_2:
default: ''
type: string
start_seg_18_3:
default: ''
type: string
start_seg_18_4:
default: ''
type: string
start_seg_18_5:
default: ''
type: string
start_seg_18_6:
default: ''
type: string
start_seg_18_7:
default: ''
type: string
start_seg_18_8:
default: ''
type: string
start_seg_18_9:
default: ''
type: string
start_seg_19_1:
default: ''
type: string
start_seg_19_10:
default: ''
type: string
start_seg_19_2:
default: ''
type: string
start_seg_19_3:
default: ''
type: string
start_seg_19_4:
default: ''
type: string
start_seg_19_5:
default: ''
type: string
start_seg_19_6:
default: ''
type: string
start_seg_19_7:
default: ''
type: string
start_seg_19_8:
default: ''
type: string
start_seg_19_9:
default: ''
type: string
start_seg_1_1:
default: ''
type: string
start_seg_1_10:
default: ''
type: string
start_seg_1_2:
default: ''
type: string
start_seg_1_3:
default: ''
type: string
start_seg_1_4:
default: ''
type: string
start_seg_1_5:
default: ''
type: string
start_seg_1_6:
default: ''
type: string
start_seg_1_7:
default: ''
type: string
start_seg_1_8:
default: ''
type: string
start_seg_1_9:
default: ''
type: string
start_seg_2:
default: ''
type: string
start_seg_20_1:
default: ''
type: string
start_seg_20_10:
default: ''
type: string
start_seg_20_2:
default: ''
type: string
start_seg_20_3:
default: ''
type: string
start_seg_20_4:
default: ''
type: string
start_seg_20_5:
default: ''
type: string
start_seg_20_6:
default: ''
type: string
start_seg_20_7:
default: ''
type: string
start_seg_20_8:
default: ''
type: string
start_seg_20_9:
default: ''
type: string
start_seg_2_1:
default: ''
type: string
start_seg_2_10:
default: ''
type: string
start_seg_2_2:
default: ''
type: string
start_seg_2_3:
default: ''
type: string
start_seg_2_4:
default: ''
type: string
start_seg_2_5:
default: ''
type: string
start_seg_2_6:
default: ''
type: string
start_seg_2_7:
default: ''
type: string
start_seg_2_8:
default: ''
type: string
start_seg_2_9:
default: ''
type: string
start_seg_3:
default: ''
type: string
start_seg_3_1:
default: ''
type: string
start_seg_3_10:
default: ''
type: string
start_seg_3_2:
default: ''
type: string
start_seg_3_3:
default: ''
type: string
start_seg_3_4:
default: ''
type: string
start_seg_3_5:
default: ''
type: string
start_seg_3_6:
default: ''
type: string
start_seg_3_7:
default: ''
type: string
start_seg_3_8:
default: ''
type: string
start_seg_3_9:
default: ''
type: string
start_seg_4:
default: ''
type: string
start_seg_4_1:
default: ''
type: string
start_seg_4_10:
default: ''
type: string
start_seg_4_2:
default: ''
type: string
start_seg_4_3:
default: ''
type: string
start_seg_4_4:
default: ''
type: string
start_seg_4_5:
default: ''
type: string
start_seg_4_6:
default: ''
type: string
start_seg_4_7:
default: ''
type: string
start_seg_4_8:
default: ''
type: string
start_seg_4_9:
default: ''
type: string
start_seg_5:
default: ''
type: string
start_seg_5_1:
default: ''
type: string
start_seg_5_10:
default: ''
type: string
start_seg_5_2:
default: ''
type: string
start_seg_5_3:
default: ''
type: string
start_seg_5_4:
default: ''
type: string
start_seg_5_5:
default: ''
type: string
start_seg_5_6:
default: ''
type: string
start_seg_5_7:
default: ''
type: string
start_seg_5_8:
default: ''
type: string
start_seg_5_9:
default: ''
type: string
start_seg_6:
default: ''
type: string
start_seg_7:
default: ''
type: string
start_seg_7_1:
default: ''
type: string
start_seg_7_10:
default: ''
type: string
start_seg_7_2:
default: ''
type: string
start_seg_7_3:
default: ''
type: string
start_seg_7_4:
default: ''
type: string
start_seg_7_5:
default: ''
type: string
start_seg_7_6:
default: ''
type: string
start_seg_7_7:
default: ''
type: string
start_seg_7_8:
default: ''
type: string
start_seg_7_9:
default: ''
type: string
start_seg_8:
default: ''
type: string
start_seg_8_1:
default: ''
type: string
start_seg_8_10:
default: ''
type: string
start_seg_8_2:
default: ''
type: string
start_seg_8_3:
default: ''
type: string
start_seg_8_4:
default: ''
type: string
start_seg_8_5:
default: ''
type: string
start_seg_8_6:
default: ''
type: string
start_seg_8_7:
default: ''
type: string
start_seg_8_8:
default: ''
type: string
start_seg_8_9:
default: ''
type: string
start_seg_9:
default: ''
type: string
start_seg_9_1:
default: ''
type: string
start_seg_9_10:
default: ''
type: string
start_seg_9_2:
default: ''
type: string
start_seg_9_3:
default: ''
type: string
start_seg_9_4:
default: ''
type: string
start_seg_9_5:
default: ''
type: string
start_seg_9_6:
default: ''
type: string
start_seg_9_7:
default: ''
type: string
start_seg_9_8:
default: ''
type: string
start_seg_9_9:
default: ''
type: string
surfrest:
default: false
description: TODO
type: boolean
sym_on:
default: false
description: TODO
type: boolean
timestep:
default: 0.002
type: number
tolerance:
default: 5
type: number
unamb_scale:
default: 50
type: number
unambig_fname:
default: ''
type: string
w_air:
default: 0.1
type: number
w_bsa:
default: 0.0
type: number
w_cdih:
default: 0.0
type: number
w_dani:
default: 0.1
type: number
w_deint:
default: 0.0
type: number
w_desolv:
default: 1.0
type: number
w_dist:
default: 0.1
type: number
w_elec:
default: 0.2
type: number
w_lcc:
default: -10000.0
type: number
w_rg:
default: 1.0
type: number
w_sani:
default: 0.1
type: number
w_sym:
default: 0.1
type: number
w_vdw:
default: 1.0
type: number
w_vean:
default: 0.1
type: number
w_xpcs:
default: 0.1
type: number
w_xrdc:
default: 0.1
type: number
w_zres:
default: 0.1
type: number
watercoolsteps:
default: 500
type: number
waterheatsteps:
default: 100
type: number
watersteps:
default: 1250
type: number
required: []
type: object
tomSchema: {}
uiSchema: {}
templates: {}
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