On Fri, 11 Nov 2016 09:04:35 +0100 gozde ergin <gozdeeer...@gmail.com> wrote:
> Dear all, > > I follow James Barnett tutorial of “Methane Free Energy of Solvation” > however I use betaine molecule other than methane. In order to > analyse the data I use alchemical_analysis.py code however I get an > error : You should use the issue tracker of that software https://github.com/MobleyLab/alchemical-analysis/issues It's not a Gromacs problem. > pymbar.utils.ParameterError: Warning: Should have \sum_k N_k W_nk = > 1. Actual row sum for sample 0 was 1.307134. 663638 other rows have > similar problems > > Do you have any idea about the error or anyone here face with this > error? Thanks in advance. > Bests regards. -- 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.
