[gmx-users] Full Hessian matrix in readable format

Elton Carvalho eltonfc at if.usp.br
Mon Jan 21 15:46:41 CET 2013

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?

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

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