[gmx-users] partial atomic charges

Mark Abraham Mark.Abraham at anu.edu.au
Tue Oct 4 08:36:04 CEST 2011

On 4/10/2011 5:20 PM, MARY VARUGHESE wrote:
> 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.

The standard advice for parametrization can be found here 

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