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 Reichert, Ph.D.
Asst. Professor Radiology
Washington University School of Medicine
510 S. Kingshighway, Campus Box 8225
St Louis, MO 63110
voice: (314) 362-8461
fax: (314) 362-9940