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2016-4 Schrodinger Python API
Package schrodinger :: Package application :: Package macromodel :: Module utils :: Class ComUtil_2010
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Class ComUtil_2010

  ComUtil --+    
            |    
ComUtilAppSci --+
                |
               ComUtil_2010

This class will be deprecated in the next release. Consider ComUtilAppSci instead.

Instance Methods [hide private]
 
__init__(self)
This method loads the default data members and methods.

Inherited from ComUtilAppSci: elst

Inherited from ComUtil: addc, adf, aset, cgen, copyalgn, dlst, driv, fep, filter, geom, getLaunchCommand, getOpcdArgs, jbw, jbw_sd, llmd, lmod, logP, loop, mbaeCsLmod, mbaeCsMcmm, mbaeCsMcmmLmod, mbaeMiniEdiff, mbaeMiniInter, mcmm, mcmmllmd, mcmmlmod, mcsd, mdyn, mini, minta, mmc, mult, rrho, setOpcdArgs, setupAset, spmc, vbr2, vibr, writeComFile, writeSbcFile

Static Methods [hide private]

Inherited from ComUtil: outComFile

Instance Variables [hide private]

Inherited from ComUtil: beautify, cgo3, cgo4, cgo5, cgo6, mmod, refit_args, serial_nonconf_input, structure_file_ext

Method Details [hide private]

__init__(self)
(Constructor)

 

This method loads the default data members and methods.

It sets default OPCD arguments, and com file preferences (e.g. no solvent model, OPLSAA_2005, yes to BDCO).

Parameters:
  • ffld - String identifier for the force field. The FFLD value is assigned by regular expression evaluation of the string.
  • solv - If True enable the writing of SOLV to com files. By default solv=False and the opcode is not written, even if it appears in the list of opcodes.
  • ddde - If True enable distance-dependent dielectric electrostatic treatment, with a dielectric constant of 4.0.
  • serial - If True enable serial processing mode. This sets AUTO arg6=1, and MCOP arg4=1 where appropriate.
  • bdco - If True enable the writing of BDCO to com files. By default bdco=True and the opcode is written if it appears in the list of opcodes.
  • subs - If True enable the writing of SUBS to com files. By default subs=False and the opcode is not written, even if it appears in the list of opcodes.
  • chgf - If True enable the writing of CHGF to com files. By default chgf=False and the opcode is not written, even if it appears in the list of opcodes.
  • exnb - If True enable the writing of EXNB to com files. By default exnb=True. If False it is not written, even if it appears in the list of opcodes.
  • auto - If True enable the writing of AUTO to com files. By default auto=True. If False it is not written, even if it appears in the list of opcodes.
  • auop - If True enable the writing of AUOP to com files. By default auop=True. If False it is not written, even if it appears in the list of opcodes.
  • nant - If True enable the writing of NANT to com files. By default nant=False. If False it is not written, even if it appears in the list of opcodes.
  • algn - If True enable the writing of COPY/ALGN to MBAE com files generated by the pre-defined methods, e.g. mbaeCsLmod()
  • demx - If True enable the writing of DEMX to com files. By default demx=True. If False it is not written, even if it appears in the list of opcodes.
  • demx_final - Energy window for the final DEMX test. Default is 50 kJ/mol
  • demx_prelim - Energy window for the preliminary DEMX test. Default is 100 kJ/mol. By default DEMX arg2 is set to 10000, so the prelimnary test is seldom performed.
Overrides: ComUtil.__init__
(inherited documentation)

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2016-4 Schrodinger Python API
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