Wrong way around. Decide what you want to observe and how you will measure it *before* you do a simulation. Now you have a chance of doing the right simulation.
On point, check out out chapter 8 of the manual. Mark On Thu, Jun 27, 2013 at 7:17 AM, Shine A <shin...@iisertvm.ac.in> wrote: > Hai Sir, > > I did an REMD simulation for an intrinsically disordered > peptide.Then I extracted thousands of conformations(pdb) from trajectory. > Now I want to compare experimental Chemical Shifts and NOE distance for the > peptide with all these conformations.How can I do 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
