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Hello Olivier--
> I am having trouble using GB potential through the python
> interface. It raises a segmentation fault when I start
> minimization or MD of an IVM. Strangely, this does not occur
> using the standard xplor interface (at least it does not
> crash). I wrote a script inspired from test/gborn.inp which is
> described below, it is just a test prior to a more sophisticated
> script. I run xplor-nih 2.25 on a x86-64 RHEL 5.3 station.
Please try the following: replace separate instantiation of the VDW,
GBIN and GBSE terms with a single instantiation: i.e.
> potList.append( XplorPot('VDW+GBIN+GBSE') )
I *think* this may be necessary due to the current way the python
interface calls the old XPLOR terms. Some terms have dependencies on
each other (e.g. PVDW and VDW) which require them to be ganged like this
when called from the Python interface.
Please let me know if this helps.
best regards--
Charles
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