Kishore wrote:
Dear Justin,
I have used the same .mdp file you have used in your tutorial for
enzyme-ligand complex, I am pasting it here. My system consists of 10212
(enzyme+NADPH) atoms and 45000 water molecules.
Try using the Berendsen barostat instead of P-R. Some systems don't behav
Dear Justin,
I have used the same .mdp file you have used in your tutorial for
enzyme-ligand complex, I am pasting it here. My system consists of 10212
(enzyme+NADPH) atoms and 45000 water molecules.
title = Protein-ligand complex NPT equilibration
define = -DPOSRES ; position restrain
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