I am trying to perform MD for protein ligand protein complex in popc lipid with charmm36 force field and also follow Justin A. Lemkul tutorial.
After Adding Ion genion -s ions.tpr -o pro_POPC_sol_ions.gro -p topol.top -pname NA -np 1 -nname CL I preform energy minimization step. In energy minimization step I am getting possitive potential enargy: Steepest Descents converged to machine precision in 18 steps, but did not reach the requested Fmax < 1000. Potential Energy = 6.1499341e+17 Maximum force = inf on atom 3300 Norm of force = 5.4206209e+18 its mention in the tutorial verify that the values of Epot and Fmax are reasonable before continuing I am trying alot but not able to fix the issue. Its mention in tutorial but I am not able to find the exactly what to do. please help. With Regards Neha bharty -- 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.
