Subject: which solvation model ??

From: Venkateswarlu Divi <[email-masked]>
Date: Thu, 15 May 1997 19:46:15 -0500 (CDT)

Hi netters,

 I am interested in accurate estimation of free-energies of hydration
 for some nucleic acid base analogs. I understand G94 has implementations
 of a number of SCRF models. Besides, I have used to someextent AM1-SM2
 also. While AM1-SM2 seems a good choice as far as the computational
 cost is concerned, one cannot judge the numbers of AM1-SM2 and take them
 with a good degree of confidence in cases where there is no experimental
 data.

 While G94 implements, Onsagar,PCM, IPCM and SCIPCM models, I am not
 sure which one would give me a reliable free-energy of hydration 
 quantity. Could anybody suggest me the best model for the intended
 work?  If any of these models is a good choice at ab intio level, 
 which basis set is the best choice?

 Any information on the recent literature that gives a comparative study and
 accuracy of these ab initio models would be highly appreciated!

 With regards

  divi

Dr. Divi Venkateswarlu                    Phone : +(601) 973-3723 (O)
Department of Chemistry                         : +(601) 956-1713 (R)
Jackson State University                  Fax   : +(601) 973-3674
1400, J.R. Lynch Street,                  E-mail: [email-masked]
Jackson, MS 39217, USA                    URL@  : http://tiger.jsums.edu/~divi
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