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)