Re: Pair Interaction Calculations to get Charmm Charges?

From: Jan Saam (saam_at_ks.uiuc.edu)
Date: Tue Feb 19 2008 - 17:55:30 CST

Kamilla,

ye,s you could calculate the CHARMM27 water interaction energy as you
described.

Jan

Kamilla Kopec wrote:
> Hi
>
> I am trying to improve the Charmm 27 charges I have for a ligand by
> going through the process of calculating ligand - water interaction
> energies and iteratively modifying charges to get agreement with QM
> results. Is it possible to use the Pair Interaction Calculations
> facility in NAMD to calculate the Charmm 27 water-ligand interaction
> energy? Would this be acceptable for a parameterization protocol?
>
> Thanks
>
> Kamilla
>
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-- 
****************************************
Jan Saam
Theoretical and Computational Biophysics Group 
3061 Beckman Institute
University of Illinois
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Phone: (217) 244-1928
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saam_at_ks.uiuc.edu

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