> It also depends whether or not you use constant pressure, in which case it > makes sense to increase the time to long enough to let the volume relax. > I still do not understand why people do NVT REMD, because it makes all but > one replica have a pressure that is not the ambient pressure.
If all you care about is speedup at a single temperature, then this fact doesn't really matter all that much. Note that if you have an incorrect barostat (for example, Berendsen), then NPT REMD is likely to produce some very bad artifacts. -- gmx-users mailing list gmx-users@gromacs.org 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 gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
