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

[wmiranda at estudiantes.fbio.uh.cu]

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.
Thanks