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.
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class
schrodinger.application.macromodel.input.
ConfSearch
(infile=None)¶ Bases:
schrodinger.application.macromodel.input._MacroModel
A special class for dealing with Conformation Search jobs.
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setup
(mcu, ligfile, out_file, com_file)¶
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class
schrodinger.application.macromodel.input.
EmbraceConfSearch
(infile=None)¶ Bases:
schrodinger.application.macromodel.input._MacroModel
A special class for dealing with Embrace Conformation Search jobs.
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setup
(mcu, ligfile, out_file, com_file)¶
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class
schrodinger.application.macromodel.input.
EmbraceMinimization
(infile=None)¶ Bases:
schrodinger.application.macromodel.input._MacroModel
A special class for dealing with Enbrace Minimization jobs.
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setup
(mcu, ligfile, out_file, com_file)¶
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class
schrodinger.application.macromodel.input.
EnergyListing
(infile=None)¶ Bases:
schrodinger.application.macromodel.input._MacroModel
A special class for dealing with Energy Listing jobs.
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setup
(mcu, ligfile, out_file, com_file)¶
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class
schrodinger.application.macromodel.input.
Minimization
(infile=None)¶ Bases:
schrodinger.application.macromodel.input._MacroModel
A special class for dealing with Minimization jobs.
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setup
(mcu, ligfile, out_file, com_file)¶
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