[gmx-developers] NVE gromacs
hess at kth.se
Tue Nov 29 09:12:53 CET 2016
This is really a question for gmx-users, not developers.
We should add a point on the wiki for this. But short answer:
Decrease verlet-buffer-tolerance to a vaue you find acceptable for the
energy drift (you should be using cutoff-scheme=verlet)
Increase the constraint accuracy, assuming you are using constraints and
LINCS (and double precision), increase lincs-iter until you have
sufficiently good energy conservation.
Other settings should not matter, if not chosen strangly.
On 11/29/2016 02:24 AM, Michael K. Gilson wrote:
> My lab is trying to get good energy conservation with GROMACS in NVE,
> but not doing very well at it. We are running with double precision,
> long cutoffs, short time-steps, etc.
> I was wondering if you have (or could direct us to) a sample input
> file which you'd expect to give good results. We'd also be happy to
> give you more info on our system and what we've tried.
> All the best,
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