Dear Users, I am try to simulate DMSO molecules. I am getting potential energy values of
Energy Average Err.Est. RMSD Tot-Drift ------------------------------------------------------------------------------- Potential -28160.8 4 259.924 24.189 (kJ/mol) But according to some papers average potential energy value is 49.1 (KJ/mol). Everything else seems to match this paper (density, diffusion coefficient) except potential energy. Am I missing something over here or my system is wrong. I would be very thankful for your help and time. Amninder Virk -- View this message in context: http://gromacs.5086.x6.nabble.com/Potential-energy-calculations-tp5013495.html Sent from the GROMACS Users Forum mailing list archive at Nabble.com. -- 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.
