Hi Kai, I would suggest running (Berendsen) NpT equilibration with a large tau_p, followed by a few cycles in which you lower tau_p.
Hope it helps, Tsjerk On Sep 28, 2012 2:53 PM, "Matthew Zwier" <[email protected]> wrote: Hi Kai, A system that is marginally stable frequently succeeds in propagating on one machine and fails on another. I've observed this even between Xeon and Opteron systems, which is fairly minor architectural difference. Since your system works in NVT but not NPT, this would seem to imply that the high pressure conditions are at fault. You may not be able to get away with a 2 fs timestep here. Try 1 fs or even 0.5 fs and see what happens. Cheers, MZ On Wed, Sep 26, 2012 at 7:51 AM, Bao Kai <[email protected]> wrote: > Hi, all, > > I did many sim... -- gmx-users mailing list [email protected] http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to [email protected]. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
