Hello Sir, When I go for energy minimization for a protein complex containing 3 proteins, I obtain potential energy being minimized upto zero from positive. The potential energy is not becoming negative even after running for many steps as viewed in potential.xvg obtained after energy minimzation.
Energy Average Err.Est. RMSD Tot-Drift ------------------------------------------------------------ ------------------- Potential -6.06412e+06 1.2e+06 5.52222e+07 -7.26522e+06 (kJ/mol) Is the energy minimization considerable for further equilibration or do I need to obtain only negative energy and after that only should I start my equilibration? Does the value of potential energy obtained after minimization need to be negative in all cases? Can I continue my equilibration with this result? Thanking you -- Best regards, *Shyantani Maiti* -- 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.