Op 22 mar 2012 om 15:27 heeft wmira...@estudiantes.fbio.uh.cu het volgende geschreven:
> 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 Is there readon to assume g_anaeig is incorrect? There is numerical problem with this calculation due to the large range of numbers and therefore the g_anaeig program uses ligarithms. Please compare the source code in case of doubt. > > -- > 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 -- 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
