[gmx-users] partial atomic charges
maryvjes1985 at yahoo.co.in
Tue Oct 4 08:20:04 CEST 2011
I , am working on interaction between proteins/nucleic acids and ligands.
On deriving partial atomic charges using gaussian can anyone suggest,
among HF-6-31G* and B3LYP-6-31G which one is ideal(or any other one to suggest) and why?
I mean to get the partial atomic charges of the ligand which i have to dock to a protein, which charge derivation method is ideal for gromacs.
Your suggestions will be very much helpful.
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