[gmx-users] partial atomic charges

MARY VARUGHESE 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.

Thanking you

Mary Varughese


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