From: Chris Chipot (chipot_at_ks.uiuc.edu)
Date: Sat Jun 18 2011 - 07:51:20 CDT
Dear Jianing,
the answer to your question can be found in the free-energy perturbation
tutorial available from http://www.ks.uiuc.edu/Research/namd/.
Chris Chipot
On 6/18/11 1:00 AM, jnsong wrote:
> Dear all,
>
> Recently, I've done a simulation of protein-ligand complex using NAMD
> and CHARMM force field. and I want to get binding free energy of my
> system.
>
> As much as I know, In AMBER, MM-PBSA can help to get binding free
> energy, but I have no idea about how to do this in NAMD.
>
> Could you please tell me where can I get such information?
>
> Jianing
>
>
--
_______________________________________________________________________
Chris Chipot, Ph.D.
Theoretical and Computational Biophysics Group
Beckman Institute
University of Illinois at Urbana-Champaign
405 North Mathews Phone: (217) 244-5711
Urbana, Illinois 61801 Fax: (217) 244-6078
E-mail: chipot_at_ks.uiuc.edu
Christophe.Chipot_at_edam.uhp-nancy.fr
Web: http://www.ks.uiuc.edu/~chipot
http://www.edam.uhp-nancy.fr
The light shines in the darkness, and the darkness has not overcome it.
John 1:5.
_______________________________________________________________________
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