Thank you guys! So, is there any tutorial in Gromacs for calculating free energy of ligand binding using FEP?
Steven On Mon, Oct 10, 2011 at 2:02 PM, Justin A. Lemkul <jalem...@vt.edu> wrote: > > > mohsen ramezanpour wrote: > >> Hi >> Please have a look at Dr.Justin tutorial page at the following link: >> >> http://www.bevanlab.biochem.**vt.edu/Pages/Personal/justin/** >> gmx-tutorials/index.html<http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin/gmx-tutorials/index.html> >> >> > This tutorial is not for FEP explicitly, but may be of some use. There is > discussion on using the BAR algorithm for binding free energy calculations. > > -Justin > > Cheers >> >> >> On Mon, Oct 10, 2011 at 12:27 PM, Steven Neumann >> <s.neuman...@gmail.com<mailto: >> s.neuman...@gmail.com>**> wrote: >> >> Hi Gmx Users, >> Can you suggest some reading and some tutorial in calculations of >> binding free energy (ligand binding) in Gromacs? ?I want to use Free >> Energy Perturbation method. >> Steven >> -- >> gmx-users mailing list gmx-users@gromacs.org >> <mailto:gmx-users@gromacs.org> >> >> >> http://lists.gromacs.org/**mailman/listinfo/gmx-users<http://lists.gromacs.org/mailman/listinfo/gmx-users> >> Please search the archive at >> >> http://www.gromacs.org/**Support/Mailing_Lists/Search<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 >> <mailto:gmx-users-request@**gromacs.org<gmx-users-requ...@gromacs.org>>. >> >> >> Can't post? Read >> http://www.gromacs.org/**Support/Mailing_Lists<http://www.gromacs.org/Support/Mailing_Lists> >> >> >> > -- > ==============================**========== > > Justin A. Lemkul > Ph.D. Candidate > ICTAS Doctoral Scholar > MILES-IGERT Trainee > Department of Biochemistry > Virginia Tech > Blacksburg, VA > jalemkul[at]vt.edu | (540) 231-9080 > http://www.bevanlab.biochem.**vt.edu/Pages/Personal/justin<http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin> > > ==============================**========== > > -- > gmx-users mailing list gmx-users@gromacs.org > http://lists.gromacs.org/**mailman/listinfo/gmx-users<http://lists.gromacs.org/mailman/listinfo/gmx-users> > Please search the archive at http://www.gromacs.org/** > Support/Mailing_Lists/Search<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<http://www.gromacs.org/Support/Mailing_Lists> >
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