[gmx-users] gmx cluster

Alex Mathew alexmathewmd at gmail.com
Tue Sep 20 11:39:44 CEST 2016

Dear gmx experts,

I would calculate to energetically favoured conformation of my ligand with
protein for 100ns MD traj. I guess I have to use gmx cluster ,Any
assistance on how to proceed .
I need to get at least 10 most favoured conformations.

gmx cluster -f input.xtc -s input.tpr -method gromos -cl out.pdb -g out.log

is it okay?


More information about the gromacs.org_gmx-users mailing list