From chemistry-request- at -ccl.net Tue Jun 7 15:33:16 2005 Received: from medicor.wustl.edu (medicor.wustl.edu [128.252.223.195]) by server.ccl.net (8.13.1/8.13.1) with ESMTP id j57JXEK2028011 for ; Tue, 7 Jun 2005 15:33:14 -0400 Subject: Monte Carlo and solvent structure ? To: chemistry*at*ccl.net X-Mailer: Lotus Notes Release 6.5.4 March 27, 2005 Message-ID: From: ReichertD*at*mir.wustl.edu Date: Tue, 7 Jun 2005 13:48:03 -0500 X-MIMETrack: Serialize by Router on Medicor/Washington University(653HF22|October 14, 2004) at 06/07/2005 02:33:14 PM MIME-Version: 1.0 Content-type: multipart/alternative; Boundary="0__=09BBFA8ADFF659F08f9e8a93df938690918c09BBFA8ADFF659F0" Content-Disposition: inline X-Spam-Status: No, score=0.3 required=5.0 tests=HTML_00_10,HTML_MESSAGE, NO_REAL_NAME autolearn=no version=3.0.3 X-Spam-Checker-Version: SpamAssassin 3.0.3 (2005-04-27) on server.ccl.net --0__=09BBFA8ADFF659F08f9e8a93df938690918c09BBFA8ADFF659F0 Content-type: text/plain; charset=US-ASCII Content-transfer-encoding: quoted-printable Hi all, I'm trying to repeat some published research in order to better familia= rize with Monte Carlo modeling using BOSS. I'm looking at the solvation of G= d 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 sma= ll 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 =3D 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 th= at 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= --0__=09BBFA8ADFF659F08f9e8a93df938690918c09BBFA8ADFF659F0 Content-type: text/html; charset=US-ASCII Content-Disposition: inline Content-transfer-encoding: quoted-printable

Hi all,
I'm trying to repeat some published research in order to better familia= rize 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 Reinho= udt ( Chem. Eur. J. 5(1) 1999 p90 ). I'm trying to get a feel for the s= tructure and number of waters in the first solvation shell, so with a r= elatively small simulation I generate the rdf which seems reasonable an= d 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 =3D CN x Atom Dens= ity" 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 appreciat= ed.
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= --0__=09BBFA8ADFF659F08f9e8a93df938690918c09BBFA8ADFF659F0--