Could you please propound a suggestion more helpful for doing it? Should I perform more MD simulation for my complexes?
*Khadija AMINE* *Computational Biology* *Postdoctoral Research Associate* *Carnegie Mellon University* On Mon, Nov 28, 2016 at 4:56 PM, Khadija Amine <kh.ami...@gmail.com> wrote: > As I have mentioned in my first email, I want to calculate the free energy > of my protein-protein complex. > > I want to compute free energies for wild type and mutant complex and > compare them. > > *Khadija AMINE* > > > *Computational Biology* > *Postdoctoral Research Associate* > *Carnegie Mellon University* > > On Mon, Nov 28, 2016 at 4:02 PM, Khadija Amine <kh.ami...@gmail.com> > wrote: > >> 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.
