Using non-standard parameter files: Difference between revisions
m (4 revisions imported) |
(Tidy up markup) |
||
| Line 4: | Line 4: | ||
* 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]. | * 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 | * To use non standard parameter and topology files, set the <code>toplib</code> and <code>parlib</code> members of the automodel object: | ||
< | <syntaxhighlight lang="python"> | ||
env = Environ(restyp_lib_file='myrestyp.lib') | env = Environ(restyp_lib_file='myrestyp.lib') | ||
| Line 13: | Line 13: | ||
a.parlib = 'mypar.lib' | a.parlib = 'mypar.lib' | ||
a.make() | a.make() | ||
</ | </syntaxhighlight> | ||
Revision as of 20:33, 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
toplibandparlibmembers of the automodel object:
env = Environ(restyp_lib_file='myrestyp.lib')
a = AutoModel(env, ...)
a.toplib = 'mytop.lib'
a.parlib = 'mypar.lib'
a.make()