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 10.0:


* You can specify a non-standard restyp.lib file when creating the environ object. See the [http://salilab.org/modeller/9v1/manual/node99.html manual page].
* You can specify a non-standard restyp.lib file when creating the Environ object. See the [https://salilab.org/modeller/10.0/manual/node117.html manual page].
* To use non standard parameter and topology files, set the `toplib` and `parlib` members of the automodel object:
* To use non standard parameter and topology files, set the <code>toplib</code> and <code>parlib</code> members of the automodel object:
    
    
<pre><nowiki>#!python
<syntaxhighlight lang="python">
env = environ(restyp_lib_file='myrestyp.lib')
env = Environ(restyp_lib_file='myrestyp.lib')


a = automodel(env, ...)
a = AutoModel(env, ...)
a.toplib = 'mytop.lib'
a.toplib = 'mytop.lib'
a.parlib = 'mypar.lib'
a.parlib = 'mypar.lib'
a.make()
a.make()
</nowiki></pre>
</syntaxhighlight>
 


[[Category:Examples]]

Latest revision as of 21:18, 16 August 2022

To use non-standard parameter files (restyp.lib, par.lib, top.lib) with the AutoModel class in Modeller 10.0:

  • 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:
env = Environ(restyp_lib_file='myrestyp.lib')

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