[gmx-users] nve simulation

Mark Abraham mark.j.abraham at gmail.com
Mon Mar 12 23:20:59 CET 2018


The list can't accept attachments.

There's a plot in the reference manual that shows some indicative minimal
drifts, which would be a good place to search. :-)


On Mon, Mar 12, 2018 at 9:31 PM Jo <jojo412202 at gmail.com> wrote:

> Hello,
> I would like to run an NVE simulation but am having trouble conserving the
> energy.  From some past postings on the email list, I understand that some
> neighborlist buffer parameters need to be adjusted, however I still am not
> able to conserve energy.  I am simulating a box of 1000 SPCE water, and I
> also suspect 'settles' could be causing the lack of energy conservation.
> Can anyone provide any suggestions on what I can do to conserve energy?  I
> have attached the mdp file.
> Thank you,
> Jo
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