Dear Shahab You need to do one of the following methods; 1-Umbrella Sampling and computing PMF curve 2-Thermodynamic Integration
Please read some tutorials by Dr.Justin , It can be very useful Be success On Tue, May 17, 2011 at 3:08 PM, shahab shariati <shahab.shari...@gmail.com>wrote: > Dear gromacs users > > > my simulation system is protein-ligand. > > I did 3 simulations. protein only, ligand only and protein-ligand complex. > > I want to know how to obtain binding energy between protein and ligand by > MD simulation using gromacs. > > > any help will highly appreciated. > > -- > gmx-users mailing list gmx-users@gromacs.org > http://lists.gromacs.org/mailman/listinfo/gmx-users > Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/Search before posting! > Please don't post (un)subscribe requests to the list. Use the > www interface or send it to gmx-users-requ...@gromacs.org. > Can't post? Read http://www.gromacs.org/Support/Mailing_Lists >
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