Hello Celia--
> I'm using the anneal.py script and I'm having trouble changing the
> threshold for ANGL and IMPR. This is a fragment of the script that I
> am using.
>
> potList.append( XplorPot("BOND") )
> potList.append( XplorPot("ANGL") )
> potList['ANGL'].setThreshold( 5 )
Hmm. Using Xplor-NIH 2.49, and modifying eginput/gb1_rdc/fold.py to this
snippet:
potList.append( XplorPot("BOND") )
potList.append( XplorPot("ANGL") )
potList['ANGL'].setThreshold( 1 )
leads to
Violations in XPLOR term ANGL
threshold: 1.000000
...
Number of violations greater 1.000: 209
in the .viols files.
Please make certain you are running the current Xplor-NIH version.
best regards--
Charles
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