Justin answered this question about average structures earlier today. Please read his answer.
Mark On Tue, Jul 2, 2013 at 8:37 PM, Shine A <shin...@iisertvm.ac.in> wrote: > Sir, > > I trying to calculate ground state conformational ensemble of a > peptide by comparing experimental chemical shift and predicted chemical > shifts.For that I did REMD simulation at 8 temperatures.Then using > g_cluster clustered.Here is it reasonable to compare the chemical shift of > average structure from a cluster to experimental chemical shift? But here > the problem is atoms in the average structure look like overlapped to > neighbor.why this? > -- > 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 -- 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
