nsttcouple=10 means that nsstcouple*dt(2fs, I guess)=0.02 and your tau-t=0.1 (5 fold) when nsttcouple=20, nsstcouple*dt=0.04 so your tau-t is only 2.5 fold. I think so
On Wed, Nov 7, 2018 at 3:43 PM minky son <minky0...@gmail.com> wrote: > Dear gmx users, > > > In gromacs manual, > > “nsttcouple: The default value of -1 sets nsttcouple equal to nstlist, > unless nstlist <=0, then a value of 10 is used.” > > > > When I did grompp with the following mdp options, > > nstlist = 20 > > tcoupl = berendsen > > nsttcouple = -1 > > tau-t = 0.1 > > > > I got a warning message. > > WARNING 1 [file pr_nvt.mdp]: > > "For proper integration of the Berendsen thermostat, tau-t (0.1) should > be at least 5 times larger than nsttcouple*dt (0.04)" > > > > I think this means that nsttcouple is applied to 20, not 10. This doesn't > match with the one mentioned in the manual. why? > > > > > > When I also tried nstlist=10, grompp didn’t show any warning. > > But the value of nstlist was automatically changed to 40 in mdrun. > > Is nsttcouple applied to 10 in this case? > > > > Please give me an advice. > > Thank you. > -- > 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.