Hi, There's no way to say. Those numbers would be more indicative of a problem if the system was small, or the simulation was short, but we don't know those (and there are many algorithm settings that contribute). What you really need is to know whether the quality of your observables is degraded over the time scale of the simulation; at best energy conservation is only a proxy for that. See thoughts at http://biorxiv.org/content/early/2016/10/24/083055
Mark On Wed, Mar 29, 2017 at 2:02 PM Neda Rafiee <neraf...@ipm.ir> wrote: > Dear gromax users, > I have already run my system under NVE condition with dt=2fs and I found > the energy drift about -7000 KJ/mol, then I repeated my simulation with > dt=1fs again and I found the drift about -1900 KJ/mol. Is it a reasonable > value or should I have a smaller drift? THANKS. > > -- > 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. > -- 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.
