VMD-L Mailing List
From: Áõ½ð·å (liujinfeng.1119_at_163.com)
Date: Sun Jul 01 2012 - 09:01:33 CDT
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Dear users,
I'm analysing a MD trajectory of an apo-protein to calculate the water density in the protein-ligand binding pocket using the volmap command. I want to find the most likely hydration sites in the binding pocket . Now, I have got the water density map,but how shoud I extract the local maxima in the density map from the density_out.dx file (i.e, how shoud I get the coordinates of the most likely hydrated waters)?
Thank you for any help you can provide.
Best wishes.
JinF Liu
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