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?
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