Hi all I am returning to a query I had a few weeks ago regarding a discrepancy between two free energy curves. One calculated using umbrella sampling, the other calculated via the reversible work theorem from the RDF. There is sufficient sampling of the dynamics in the RDF so this method is viable. Anyway in the pull-code I use pull_geometry = dist and pull_dim=Y Y Y. The free energy curve from the pull-code method does not give me a minimum at the zero value of the order parameter whereas the RDF method does. Someone said before about double counting of positive distances at small values of the order parameter and therefore information is lost at very small distances.
Is this correct? I am slightly concerned that my curves are not giving me the correct information involving a very important state in my reaction coordinate. Also when this dist restraint (which cannot be negative) is implemented are there issues with the normalisation of the histograms from g_wham? Cheers Gavin -- 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