On Sat, 2009-06-06 at 00:30 +0530, Manik Mayur wrote: > On Fri, Jun 5, 2009 at 11:58 PM, Jussi Lehtola > <jussi.leht...@helsinki.fi> wrote:
> Generally speaking, if your density is too small, the system > wants to > increase it and thus you have negative pressure. If it is too > large, > then the pressure is positive. Now you are running NVT, > meaning that the > pressure can't be adjusted (it's done by scaling the > simulation box), so > having a negative pressure is normal. > > Thanks for the insight. So if the density of my water system was > corresponding to SPC/E water density at the given T, the pressure > should have been themodynamically consistent? (I mean the average > value of course.) Yes, I'd guess so. -- ------------------------------------------------------ Jussi Lehtola, FM, Tohtorikoulutettava Fysiikan laitos, Helsingin Yliopisto jussi.leht...@helsinki.fi, p. 191 50632 ------------------------------------------------------ Mr. Jussi Lehtola, M. Sc., Doctoral Student Department of Physics, University of Helsinki, Finland jussi.leht...@helsinki.fi ------------------------------------------------------ _______________________________________________ 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/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/mailing_lists/users.php
