Dear Amber members,
I calculated PMF profiles for ligands(Cl- ) via tunnels using SMD. I also want to know the interaction energy (electrostatic and van der Waals) of the chloride ion with selected residues as a function of the chloride position along the reaction coordinate. I really don't know how to do this.
I will very appreciate if anyone can offer some suggestions.
Look forward to your reply!
Best wishes.
wjli
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Received on Tue Nov 15 2016 - 18:00:02 PST
