Hi, I’m receiving a couple (~15) EM did not converge warnings as well as a few (~3) 1,4 interaction warnings during my run. It looks like it starts down the path to blowing up but recovers. Is this “recovery” system dependent? Should I take these messages (even without the subsequent crash) to indicate an underlying issue with my system/topology or equilibration? I’m not ignoring or circumventing any warning during pdb2gmx, or any other commands.
For more context: I’m running the Drude-2013 forcefield, with a dt of .5fs emtol of 1.0 and niter of 150 using the V-rescale thermostat and Berendsen pressure coupling while my systems cell shape relaxes as a continuation from position restrained NVT then NPT ensembles. The starting structures were minimized in vacuum, then solvated and minimized once again prior to the posres equilibration. My Best, Guy Dayhoff -- 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.