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 -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
