Hello GMX users I'm simulating a complex system. I started with energy minimization step which went fine then followed by a short NPT for equilibration then followed by energy minimization for more minimization and its output as below Steepest Descents converged to Fmax < 10 in 3783 steps Potential Energy = -3.0612996e+04 Maximum force = 9.8396473e+00 on atom 3209 Norm of force = 1.0086957e+00
However, when I started NVT production, I see the potential of the system goes up to a positive value Energies (kJ/mol) Angle Proper Dih. Ryckaert-Bell. Improper Dih. LJ-14 7.61233e+04 8.43296e+02 2.83000e+04 2.89344e+02 6.94750e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -1.58903e+04 -8.17942e+04 -1.07861e+04 5.24188e+03 5.14340e+03 Potential Kinetic En. Total Energy Conserved En. Temperature 7.69455e+04 1.16251e+05 1.93197e+05 -7.02956e+04 3.00338e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -3.58345e+02 2.99966e+02 6.24109e-05 I don't know what happened and why the potential goes up. Should I worry about this? Thanks ِAli -- 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.