Subject: phosphates

From: Abby Parrill <[email-masked]>
Date: Sat, 23 Nov 1996 16:41:56 -0700 (MST)

CCL-ers,

  A colleague has asked me about the best way to model very large 
polyphosphates.  I believe that most MM forcefields are lacking 
parameters for such structures so I suggested developing parameters from 
QM methods.  Before I get involved in giving further advice, I'd like to 
know if anyone is in the process of performing either QM calculations or 
MM parameterizations of phosphates (simple phosphates or phosphate esters).
  I will be conducting literature searches so works-in-progress are of 
greatest interest.
  Please respond to me and I will summarize - thanks in advance.

__________________________________________________________
                                              
                   Abby Parrill, Ph.D.
                  Chemistry Department
                Michigan State University
               East Lansing, MI  48824-1322
                [email-masked]
                                           
__________________________________________________________