[gmx-users] nstcomm < nstcalenergy
Simon Kit Sang Chu
simoncks1994 at gmail.com
Tue Aug 29 07:48:46 CEST 2017
Dear every user,
I am using Andersen thermostat and nstcomm should be set to 1 (step).
However, after specifying nstcomm = 1, an error has returned -
nstcalenergy cannot be smaller than nstcomm. GROMACS automatically sets it
to nstcalenergy step.
I fail to search for "nstcalenergy" in neither mdp nor manual.
I am asking again since I did not receive any reply on my previous post.
Sorry for my annoyance.
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