[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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