[gmx-users] calculation charges copmatible with GROMOS

[David van der Spoel]

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.
spoel at xray.bmc.uu.se    http://folding.bmc.uu.se