Subject: Monte Carlo and solvent structure ?

From: ReichertD*at*mir.wustl.edu
Date: Tue, 7 Jun 2005 13:48:03 -0500

Hi all,
I'm trying to repeat some published research in order to better familiarize
with Monte Carlo modeling using BOSS. I'm looking at the solvation of Gd 3+
in TIP3P waters using the parameters of van Veggel and Reinhoudt ( Chem.
Eur. J. 5(1) 1999 p90 ). I'm trying to get a feel for the structure and
number of waters in the first solvation shell, so with a relatively small
simulation I generate the rdf which seems reasonable and compares well to
the published data. Here's where I become clueless, how do I determine the
number of water molecules in the first solvation shell ? Now the BOSS
output following the rdf spits out "Gamma(R) and Coordination Numbers" with
"Actual CN = CN x Atom Density" following but I can't figure out what this
is and or what to do with it. My admittedly limited understanding is that
the integral of the rdf can provide this, any help/pointers would be
greatly appreciated.
thanks in advance,
-david
David Reichert, Ph.D.
Asst. Professor Radiology
Washington University School of Medicine
510 S. Kingshighway, Campus Box 8225
St Louis, MO 63110

e-mail: reichertd*at*wustl.edu
voice: (314) 362-8461
fax: (314) 362-9940