From: Chris Chipot (chipot_at_ks.uiuc.edu)
Date: Sat Jun 18 2011 - 07:51:20 CDT
the answer to your question can be found in the free-energy perturbation
tutorial available from http://www.ks.uiuc.edu/Research/namd/.
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
> 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?
-- _______________________________________________________________________ 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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