[gmx-users] md-vv and md

[Michael Shirts]

Could you file an issue on redmine with sample input files you use? It
may be some particular combination of md-vv and some other options
that is causing the problem, and it is very hard to debug anything
without a precise copy of the inputs that cause the problem.

On Thu, Jul 21, 2016 at 9:28 AM, gozde ergin <gozdeeergin at gmail.com> wrote:
> 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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