[gmx-users] How to get standard atomic charges for pyrrole in the OPLS/aa.

[pqchen at eyou.com]

Dear all,
  Does anybody have experience on how to get standard atomic charges for some
molecules in the opls/aa force field by using Guassian 98?
  Recently I want to do some study on the beta-difluorine substituted pyrrole
,but the standard atomic charges for the molecule is absent in the standrad
opls/aa force field parameters.So I want to used the Guassian program to
computed the atomic charges for the molecule,But I haven't any idear how to
perform it.Can anybody help me?Could you write in detail on how to do it.
  Thanks in advance.
  Best wishs.
  
  Peiquan Chen
  Nankai University
  Weijin Road 94,Tianjin, P.R.China.





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