[gmx-users] md-vv and md

Michael Shirts 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
> . <http://imgur.com/6aJkRoQ&fjXGmXu#0>
> What could be the reason this big jump in potential energy (integrator :
> md-vv)?
> 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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