[gmx-users] partial atomic charges

[MARY VARUGHESE]

Hi,



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.



Thanking you



Mary Varughese

SPAP

M.G.University
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