[gmx-users] md-vv and md
gozdeeergin at gmail.com
Mon Jul 20 16:42:03 CEST 2015
Please check my last e-mail I gave some more information about my system
and energy results.
Here is the link for plots
On Sat, Jul 18, 2015 at 4:13 AM, Michael Shirts <mrshirts at gmail.com> wrote:
> > 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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