[gmx-users] Fw: calculation charges copmatible with GROMOS

Su Nh su.nh87 at yahoo.com
Sat Dec 24 17:15:42 CET 2011






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 which basis set and method I have to use to be compatible with GROMOS. Could you please help me?

Thanks
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