From: Alexander Drozdetski <adrozdetski.gmail.com>
Date: Thu, 16 Jun 2011 14:56:39 -0400

I am trying to run simulations for single ion solvation. I was wondering if
I need to turn the flag on for NTC=NTF=2 or =1. Since the interactions
involving hydrogen atoms in the water are important for radial density map,
turning the interactions off might give me wrong results. Furthermore I was
wondering if ptraj has a provision for calculating the density of the
hydration shells. I found ways to find the number of water in the hydration
shells and also the RDFs in ptraj.

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Received on Thu Jun 16 2011 - 12:00:03 PDT
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