Thank you Williams. I should try the umbrella sampling tutorial?
My complex is simulated during 20ns. The starting files for free energy computing should be the MD production files? *Khadija AMINE* *Computational Biology* *Postdoctoral Research Associate* *Carnegie Mellon University* On Mon, Nov 28, 2016 at 12:56 PM, Khadija Amine <kh.ami...@gmail.com> wrote: > Dear Gromacs users, > > I have a system of protein-protein interaction. > > Is it possible to calculate the free energy of the complex? > > If it so, could you please give me an efficient tool to compute the free > energy calculation. > > Any suggestion. Thank you > > > *Khadija AMINE* > > > *Computational Biology* > *Postdoctoral Research Associate* > *Carnegie Mellon University* > -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
