Does AM1BCC calculation minimize the molecule first before performing the charge calculation? I'm asking because I tried two different PDBs and get the same charges, but I still want to be sure.
Also, can anyone, give a more explicit wa to use Gaussian to calculate charges? Is there a special option that one needs to include in the gaussian calculation?
*******************************
Mohd Farid Ismail
Graduate Student/TA
Dept. of Chemistry/Biochemistry
University of Oklahoma
Norman 73019
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Received on Thu Mar 14 2013 - 00:30:08 PDT
