Dear All, I wanted to calculate configurational entropy of a protein by using g_covar and g_anaeig as follows,
g_covar -f ../traj.xtc -s ../npt_prod -o eigenval -v eigenvec.trr -av average.pdb g_anaeig -v eigenvec.trr -entropy -temp 300 I got the following results The Entropy due to the Quasi Harmonic approximation is 31440.3 J/mol K The Entropy due to the Schlitter formula is nan J/mol K I went back to check the eigenvector file by dumping it to a new file 'dump'. There is no 'nan' indeed. Could anyone comment on why I'm getting Schlitter entropy as 'nan'? Thanks and regards, Tarak -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
