my bad. that formula for density is wrong. But I till don't see why using the same averaged density (instead of volume) for the NVT and NPT simulations would give a different result.
On Sat, Oct 18, 2014 at 8:52 AM, Johnny Lu <johnny.lu...@gmail.com> wrote: > Was the density calculated by # particles / volume ? > > If so, using volume (as I did), and using density would give the same > wrong pressure, upon transitioning from NPT to NVT. > -- 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.
