From chemistry-request@ccl.net Thu Sep 19 11:06:18 1991
Date: Thu, 19 Sep 91 10:52:34 -0400
From: nobody@Kodak.COM
To: "chemistry@ccl.net"@Kodak.COM
Subject: Mo calculations on aryl N-oxides.
Status: R

>From:	NAME: Adi M. Treasurywala           
	FUNC: Biophys. & Compu. Chem.         
	TEL: (518)445-7042                    <TREASURYWALA@A1@DSRGVJ>
To:	"chemistry@ccl.net"@KODAKR@MRGATE@WPC

          Folks,
          I am interested in performing/reporting some geometry and MO
          results for several aromatic n-oxides. A cursory check of the
          literature shows that there is little work reported in this area.
          This seems strange so I am writing to ask if any of the GURUs on
          this net know something that may help me.
          Please answer to
               
          adit@kodak.com
          
          (answers to NOBODY@kodak.com don't get to me.)
          
          or to the net. I will summarize for the net if there is a
          substantial response.
          
          Thanks in advance,
          
          Adi T.

From chemistry-request@ccl.net Thu Sep 19 21:35:21 1991
Date: 19-SEP-1991 21:12:08.48
From: WSONNEN@EAGLE.WESLEYAN.EDU
Subject: water potential
To: chemistry@ccl.net
Status: R

Hi there,

I am currently looking at intermolecular potentials for water-water
and water-solute interactions for use in MD and MC simulations.

I would be interested in knowing of any definitive studies comparing 
the predictions of any of the better potentials (eg.: RWK2-K, SCP/E, 
POL1, and MCY-n).

Are there any potentials which can predict various thermodynamic 
and structural properties of water over wide range of conditions?

Can these potentials quantitatively descibe the effect of ions on
the water (eg. dielectric saturation, electrostriction, etc.).

Finally, are there any suggestions out there for improvement(s) 
of the existing potentials to account for the above properties? 
The possibility of including vibrational motions is one possibility.

Please send replys/comments to:

               wsonnen@wesleyan.edu

Thanks very much.
Wayne sonnen
Dept. of Chemistry
Wesleyan University
Middletown, Ct 06459-6001