[gmx-users] Since "nstlist has no effect on the accuracy"
pall.szilard at gmail.com
Thu Feb 6 11:09:11 CET 2014
PS: The buffer is automatically calculated based on the
verlet-buffer-drift set in the mdp file, for more details see the
appendix of http://dx.doi.org/10.1016/j.cpc.2013.06.003.
On Thu, Feb 6, 2014 at 11:04 AM, Szilárd Páll <pall.szilard at gmail.com> wrote:
> Exactly. The penalty of large nstlist is large buffer (rlist), but up
> to 40-50 with CPUs and up to 100 with GPUs is quite realistic.
> Hint: in 4.6.x you can use GMX_NSTLIST to override the value set in
> the mdp. From 5.0 there will be a command line option.
> On Thu, Feb 6, 2014 at 2:29 AM, yunshi11 . <yunshi09 at gmail.com> wrote:
>> In a MD run with Verlet cutoff scheme, can I set nstlist as large as
>> possible? Like 100 or 1000?
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