On 2011-12-24 12:20, Su Nh wrote:
Dear all
I used PRODRG to build the topology file of a ligand (GROMOS force
field). Now I want to calculate the partial charges with Gaussian, but I
do not know whichbasis set and method I have to use to be compatible
with GROMOS. Could you please help me?
Thanks
http://compbio.biosci.uq.edu.au/atb/
--
David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone: +46184714205.
sp...@xray.bmc.uu.se http://folding.bmc.uu.se
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