[gmx-users] nstcomm < nstcalenergy

[Simon Kit Sang Chu]

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.

Regards,
Simon