Subject: Potential parameters for I-

From: Ulrich Essmann <[email-masked]>
Date: Thu, 4 Jun 1998 17:20:42 +0200 (MET DST)

Dear CCl'ers,

I am looking for potential parameters for iodide ions. The 
only references I could find, are: 

Gy, Szasz, Heinzinger, Riede Z. Naturforsch. 36A (1981) p.1067
  and
Tamura, Ohtaki, Okada Z. Naturforsch. 46A (1991) p.1083

Unfortunately, the paramters of Gy et al. were developed for the
ST2 water potential and the paramters of Tamura et al include
exponential functions. 

I would like to do a simulation with a more simple water model
like TIP3P, SPC/E. Is anybody aware of simulations of iodide 
ions in either TIP3P or SPC/E water ?

Thanks in advance,

Uli

-------

  Dr. Ulrich Essmann
  German National Research Center for Information Technology
  GMD-SCAI
  Schloss Birlinghoven
  53754 Sankt Augustin 
  Germany
  PHONE +49 (0) 2241 14-2795
  FAX +49 (0) 2241 14-2656
  e-mail: [email-masked]