Hi, We discussed this recently at https://mailman-1.sys.kth.se/pipermail/gromacs.org_gmx-developers/2015-October/008710.html. Whether it correctly computes the well defined quantity isn't known; neither does anybody know of a good use for it!
Mark On Tue, 8 Mar 2016 14:31 Rakesh Sharan <rs11chem...@gmail.com> wrote: > Dear all, > > I have a question regarding computation of pressure of an energy minimized > (using steepest decent) system. I would expect that the pressure of an > energy minimized system should have contribution only from the virial part > of the pressure expression (as there is no temperature). However, when I am > computing pressure using g_energy, the pressure (P_tot) and pressure > computed from virial (P_vir = (-1/3Vol)*(Vir_xx+Vir_yy+Vir_z)/3)) are > significantly different and P_tot is exactly six times P_vir. I am not able > to understand the origin of this discrepancy. I would highly appreciate > comments/suggestions from this forum. I would also very much appreciate any > alternate suggestion for computing pressure of energy minimized structures. > > Thanks very much! > > Best, > Rakesh > > ---------------------------------------------------- > Rakesh S. Singh, Ph.D. > Postdoctoral Research Associate, > Department of Chemical & Biological Engineering, > Princeton University, > Princeton, NJ 08544 > -- > 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. > -- 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.