Hi, IIRC I tested g_anaeig when David wrote it and the results were the same as calc_entropies.pl, so it sounds strange. Are you sure you use the same input in both cases? Did you use the eigenvectors that correspond to the same eigenvalues? Also, how may eigenvalues are close to zero? Ran
Message: 4 Date: Thu, 22 Mar 2012 10:27:36 -0400 From: [email protected] Subject: [gmx-users] Re: quasi-harmonic entropy calculation To: [email protected] Message-ID: <[email protected]> Content-Type: text/plain;charset=iso-8859-1 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 -- gmx-users mailing list [email protected] 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 [email protected]. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
