Using non-standard parameter files: Difference between revisions

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To use non-standard parameter files (restyp.lib, par.lib, top.lib) with the automodel class in Modeller 9v1:
To use non-standard parameter files (restyp.lib, par.lib, top.lib) with the automodel class in Modeller 9v1:



Revision as of 01:50, 4 June 2008

To use non-standard parameter files (restyp.lib, par.lib, top.lib) with the automodel class in Modeller 9v1:

  • You can specify a non-standard restyp.lib file when creating the environ object. See the manual page.
  • To use non standard parameter and topology files, set the `toplib` and `parlib` members of the automodel object:
#!python
env = environ(restyp_lib_file='myrestyp.lib')

a = automodel(env, ...)
a.toplib = 'mytop.lib'
a.parlib = 'mypar.lib'
a.make()