The frames with density closest to the average density also have volumes closest to the averaged volume.
On Sat, Oct 18, 2014 at 8:18 PM, Johnny Lu <johnny.lu...@gmail.com> wrote: > I searched the energy file made by g_energy, and found that NPT frames > with very similar densities have very similar volume. > > So, I guess using density is same as using volume in this case. > > On Sat, Oct 18, 2014 at 9:09 AM, Johnny Lu <johnny.lu...@gmail.com> wrote: > >> Would manually setting the box size make vacuum bubbles? >> >> On Sat, Oct 18, 2014 at 9:08 AM, Johnny Lu <johnny.lu...@gmail.com> >> wrote: >> >>> 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.
