Hi all, I am trying to calculate entropy using g_anaeig (Gromacs version 5.0.1), after using g_nmeig to calculate eigenvectors and eigenvalues (after computing hessian matrix):
g_nmeig_mpi -f hessian.mtx -s run.tpr -nom g_anaeig_mpi -v eigenvec.trr -entropy But I am getting the following error: Fatal error: Can not calculate entropies from mass-weighted eigenvalues, redo the analysis without mass-weighting. ------------------------------ Thanks and Regards, Bipin Singh -- 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.