Dear Sir, Thank you once again for your reply. I ran the simulation longer. The potential energy has stabilized to around 9000 and does not show a decreasing trend. Also the max hydrogen bond distance is around 0.3 nm. The density of the solid is 1120 kg/m3, couldn't get the density data after its melting point. The calculated density at 450 K and 1 bar from the simulation comes to 1200 kg/m3. Well all this could mean that the topology parameters are not appropriate.
Satish Kamath IISc Bangalore India -- View this message in context: http://gromacs.5086.n6.nabble.com/Positive-Potential-Energy-after-equilibration-tp4998327p4998404.html Sent from the GROMACS Users Forum mailing list archive at Nabble.com. -- gmx-users mailing list [email protected] http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to [email protected]. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
