[gmx-users] md-vv and md

[gozde ergin]

Dear all,

I am using md-vv integrator in 5.1 and still get this all bulk moving problem.
Before I was using 4.6 and informed that this dribble is fixed 5.1 however I still got the same problem.
My bulk is moving in z direction however if I use md integrator I do not face with this problem.
Any idea?
> On 18 Jul 2015, at 04:13, 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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