[gmx-users] Since "nstlist has no effect on the accuracy"

Szilárd Páll pall.szilard at gmail.com
Thu Feb 6 11:04:35 CET 2014

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?
> Thanks,
> Yun
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