[gmx-users] Re: quasi-harmonic entropy calculation

wmiranda at estudiantes.fbio.uh.cu wmiranda at estudiantes.fbio.uh.cu
Thu Mar 22 15:27:36 CET 2012

My name is Williams. I am a Biochemistry student. I have done QH entropy
calculation using g_anaeig, but I found an old perl script at GROMACS web
site to do the same. The problem is that when I calculate entropy for the
loops of my protein the results are the same using g_anaeig or the old
perl script, but when I compare the entropy calculated through both
methods for my entire protein the results diverges in one order of
magnitud and I give to the script the same eigenvalues obtained by g_covar
(g_anaeig uses the eigenvectors). Please, help me.

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