Keeping water out of the binding pocket with ColVar

From: Wang Yi (
Date: Fri Jul 20 2012 - 20:14:41 CDT

Hi NAMD experts,

I'm wondering if there's any way to keep the solvent out of the binding pocket of a receptor, to sort of create an empty cavity in a solvent box. I was thinking about using the "lower wall" feature, but not quite sure how to implement it. Or maybe there's better way to do it? Thanks.


Yi (Yves) Wang
Duke University

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