Package macromodel

MacroModel-related modules.

Major changes between version 3.5 and 3.6

ComUtil.runComFile removed.
ComUtil.getLaunchCommand returns a list of arguments, which is now the input for jobcontrol.launch_job().
Corrected SbcUtil class variable definition that prevented reuse of an instance.
SbuUtil convenience methods, setSubs(), setFixed(), and setFrozen(), now returns a list of opcodes. This is more useful, as the lists can be joined to provide the basis for the argument for writeSbcFile().
ComUtil cgen() updated to use new CGO3, CGO4, CGO5, CGO6 opcodes.
Reordered AUOP/AUTO opcodes in built-in methods, AUOP should preceed AUTO.

Improved handling of large values in float fields.
Added SbcUtil class which supports ASL1 and ASL2 .sbc syntax.
Improved elst() to handle serial calculations.
Added write_hst_file() function to writes jobname.hst files.
ComUtil.runComFile() deprecated, and scheduled to be removed. Replaced deprecated runComFile() calls with jobcontrol.py idioms.

Module namespace shuffled.

Added prototype GUI class for beta, which were deprecated by release version of schrodinger.ui.

Added ComUtil methods for MINTA, LOOP, RRHO, and other calculations.

Submodules

schrodinger.application.macromodel.apps: Functions that combine macromodel.utils and macromodel.tools to create mini-applications and workflows.
schrodinger.application.macromodel.input: Facilities for reading and writing simplified MacroModel input files.
schrodinger.application.macromodel.paraUtils
schrodinger.application.macromodel.tools: Useful functions for setting up MacroModel jobs.
schrodinger.application.macromodel.utils: Utilities for writing MacroModel com, sbc, and hst (native input) files.

Variables

__package__ = None
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