GROMACS version:2020
GROMACS modification: Yes/No yes
Here post your question
Dear Gromacs users
I am simulating protein-ligand complex and during energy, minimization get following message:-
Steepest Descents converged to machine precision in 15664 steps,
but did not reach the requested Fmax < 10.
Potential Energy = -2.3425568e+06
Maximum force = 7.6311267e+02 on atom 2815
Norm of force = 3.2258615e+00
I tried to do energy minimization in 3 steps as well for which MDP files are attached but still, I am getting the same message. I have read many questions regarding it which shows that either I have bad topology or residue clashes. How should I remove these? I looked the topology seems fine to me I don’t know if it has a problem how can I figure out that?
Any suggestions will really help me to sort this problem.
Thanks.
Sadaf
em1.mdp (1.2 KB) em3.mdp (1.2 KB) em2.mdp (1.2 KB)