Dear gmx comunity, I have done the following: -Ran a 100ps simulation and then starting with the same conditions a 30ps simulation and then restarted upto 100ps. -If I use -reprod and Nosé hoover thermostat in both trajectories the final structures match. -If I use v-rescale it doesn't.
I know since v-rescale is stocastic, random numbers should be properly saved in the cpt for the chain of random numbers to be reproducible when doing a restart. I am not sure if this is not happening because it is impossible to do or if it is a bug. If it is not a bug, a note or something in this regard in the output would be nice. I am using gromacs.2018.4 with mpi. In addition, I think the name of the thermostat "v-rescale" is not very good (although I am not sure if it's too late to be changed). It gives the impression that velocities are just being rescaled (which would be completely wrong). Furthermore, if we credit with the author name the Parrinello-Rahman, Nose-Hoover, Berendsen methods. Why not Bussi-Donaio-Parrinello? Thank you very much! Sergio Pérez-Conesa -- 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 [email protected].
