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On 4/10/2011 5:20 PM, MARY VARUGHESE wrote:
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<td style="font: inherit;" valign="top">Hi,<br>
<br>
I , am working on interaction between proteins/nucleic
acids and ligands. <br>
On deriving partial atomic charges using gaussian can
anyone suggest,<br>
among HF-6-31G* and B3LYP-6-31G which one is ideal(or any
other one to suggest) and why?<br>
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.<br>
<br>
Your suggestions will be very much helpful.<br>
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<br>
The standard advice for parametrization can be found here <a
href="http://www.gromacs.org/Documentation/How-tos/Parameterization">http://www.gromacs.org/Documentation/How-tos/Parameterization</a><br>
<br>
Mark<br>
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