[gmx-users] md-vv and md
mrshirts at gmail.com
Sat Jul 18 04:13:07 CEST 2015
> Has problem been solved about molecules drifting in md-vv integrator?
We think so, but some additional tests are running to address any
other lingering integrator issues. The fix is in 5.1 beta, but not in
the 4.6 branch yet (it's a pull request, but not yet merged).
> Also can you please check my potential energy second pic in
> . <http://imgur.com/6aJkRoQ&fjXGmXu#0>
> What could be the reason this big jump in potential energy (integrator :
> And why I do not see the same jump by using md integrator?
I don't think there's sufficient information here to answer that question.
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