schrodinger.application.macromodel package

MacroModel-related modules.

Major changes between version 3.5 and 3.6

API Changes

Utils Module

  • 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.

Major changes between version 3.0 and 3.5

API Changes

Utils Module

  • 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 idioms.

Deprecated Features

Tools Module

  • Removed deprecated GUI classes. See schrodinger.ui for improved versions.

Major changes between version 2.3 and 3.0

API Changes

Module namespace shuffled.

Tools Module

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

Utils Module

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

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