schrodinger.application.macromodel.input module¶
Facilities for reading and writing simplified MacroModel input files.
It can also be used to write MacroModel *.com
files.
Copyright Schrodinger, LLC. All rights reserved.
- class schrodinger.application.macromodel.input.ConfSearch(infile=None)¶
Bases:
schrodinger.application.macromodel.input._MacroModel
A special class for dealing with Conformation Search jobs.
- __init__(infile=None)¶
infile - Input file path or dictionary of keywords.
- setup(mcu, ligfile, out_file, com_file)¶
- class schrodinger.application.macromodel.input.EnergyListing(infile=None)¶
Bases:
schrodinger.application.macromodel.input._MacroModel
A special class for dealing with Energy Listing jobs.
- __init__(infile=None)¶
infile - Input file path or dictionary of keywords.
- setup(mcu, ligfile, out_file, com_file)¶
- class schrodinger.application.macromodel.input.RCE(infile=None)¶
Bases:
schrodinger.application.macromodel.input._MacroModel
A special class for dealing with RCE jobs.
- __init__(infile=None)¶
infile - Input file path or dictionary of keywords.
- setup(mcu, ligfile, out_file, com_file)¶
- class schrodinger.application.macromodel.input.Minta(infile=None)¶
Bases:
schrodinger.application.macromodel.input._MacroModel
A special class for dealing with Minta jobs.
- __init__(infile=None)¶
infile - Input file path or dictionary of keywords.
- setup(mcu, ligfile, out_file, com_file)¶
- class schrodinger.application.macromodel.input.Minimization(infile=None)¶
Bases:
schrodinger.application.macromodel.input._MacroModel
A special class for dealing with Minimization jobs.
- __init__(infile=None)¶
infile - Input file path or dictionary of keywords.
- setup(mcu, ligfile, out_file, com_file)¶
- class schrodinger.application.macromodel.input.EmbraceMinimization(infile=None)¶
Bases:
schrodinger.application.macromodel.input._MacroModel
A special class for dealing with Enbrace Minimization jobs.
- __init__(infile=None)¶
infile - Input file path or dictionary of keywords.
- setup(mcu, ligfile, out_file, com_file)¶
- class schrodinger.application.macromodel.input.EmbraceConfSearch(infile=None)¶
Bases:
schrodinger.application.macromodel.input._MacroModel
A special class for dealing with Embrace Conformation Search jobs.
- __init__(infile=None)¶
infile - Input file path or dictionary of keywords.
- setup(mcu, ligfile, out_file, com_file)¶