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.
