On Fri, Feb 9, 2018 at 8:14 AM, RAHUL SURESH <drrahulsur...@gmail.com> wrote:
> Dear all > > I have carried out a protein ligand simulation for 50ns and performed a > PBSA calculation for 10-20ns trajectory. I get a positive binding energy. > How can I tackle it..? > > Thank you > > I think you haven't received in responses because it's unclear what you're asking or what your problem is. You ran some kind of simulation and did a PBSA calculation (not familiar with that) and got a positive binding energy. You'll have to add more details on what you are attempting to achieve, how you are trying to do so (perhaps including input scripts), and what the exact problem is. Wes -- James "Wes" Barnett Postdoctoral Research Scientist Department of Chemical Engineering Kumar Research Group <http://www.columbia.edu/cu/kumargroup/> Columbia University w.barn...@columbia.edu http://wbarnett.us -- 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.
