[gmx-users] Positive potential energy during Energy minimization step
nehabharty123 at gmail.com
Fri Aug 8 15:25:51 CEST 2014
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
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.
More information about the gromacs.org_gmx-users