[gmx-users] binding free energy

[David van der Spoel]

有盼 缪 wrote:
> Dear all，
>  
> How should I use GROMACS to get the binding free energy of a 
> ligand--protein complex?
> and what the binding free energy may be, absolute binding free energy or 
>  relative binding free energy?
> The last question is :When I finished the molecular dynamics simulation 
> with GROMACS, how can I get the absolute binding free energy?
>  
Check the wiki for tutorials.

> Waiting for your help,
> Thank you very much!
>  
> youpan
> 
> 
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-- 
David van der Spoel, Ph.D., Professor of Biology
Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205. Fax: +4618511755.
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se