Hello, fellow Gromacs users! I'm testing a parametrization method that derives the force contsnts for bonds, angles and imporopers from an ab-initio hessian matrix.
I would like to print the full hessian matrix (not the diagonalized one) to compare with the ab-initio matrix. Unfortunately, my searches in the manual (gmxdump, g_nmeig) and in the list archives didn't result in anything other than the eigenvalues and the displacement vectors of the normal modes. Any hints? Thanks! -- Elton Carvalho Tel.: +55 11 3091-6985/6922 Dept Física dos Materiais e Mecânica Instituto de Física Universidade de São Paulo P.O. Box 66318 - 05314-970 São Paulo-SP, Brazil -- 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
