[gmx-users] nstlist changes during equilibration and production

Justin Lemkul jalemkul at vt.edu
Tue Apr 16 01:05:32 CEST 2019

On 4/15/19 5:21 PM, Neena Susan Eappen wrote:
> Hello gromacs users,
> I set my nstlist to 10 steps for energy minimization, NVT equilibration and MD production run. However, for the latter two steps, nstlist changes from 10 to 100 (My time step for integration was set to 2 fs). Is 20 fs too fast to update neighbor list? Any impact on accuracy?

mdrun automatically tunes this parameter when using the Verlet cutoff 
method. You can't have a neighbor list update that is "too fast."



Justin A. Lemkul, Ph.D.
Assistant Professor
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Virginia Tech Department of Biochemistry
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