[AMBER] closest water

From: George Tzotzos <gtzotzos.me.com>
Date: Thu, 12 Jan 2012 18:29:18 +0100

I've checked the AmberTools manual for the ptraj action command "closest".

My question is whether there is a distance cutoff between the residues specified in the mask and the first atom in the solvent molecule.

A related question is whether there is a way to work out the -per frame - number of solvent molecules buried in the binding site of a receptor/ligand complex in the course of trajectory.

Thanks in advance for any advice

Regards

George



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Received on Thu Jan 12 2012 - 10:00:03 PST
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