[gmx-users] Schlitter Configurational entropy 'NaN'
tarak20489 at gmail.com
Thu May 15 09:07:35 CEST 2014
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
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,
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