Subject: Solvent analysis in CHARMM

From: Troy Wymore <[email-masked]>
Date: Tue, 4 Mar 1997 10:56:00 -0600 (CST)

Dear CCler's,

I am trying to output a radial distribution function using CHARMM for a
peptide atom that is surrounded by TIP3P waters.  I have seen the examples
for doing pure solvent but can not seem to make it work for selecting a
peptide atom in the peptide with the solvent being TIP3P waters.

What should the input file look like for doing this sort of analysis?  If
anyone has an example input file, that would be helpful also.

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Troy Wymore
Department of Chemistry
University of Missouri-Columbia
Columbia, MO 65211

e-mail: [email-masked]
http://www.missouri.edu/~chemtw/troy.html
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