On 2014-05-15 09:07, tarak karmakar wrote:
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
Numerical error due to large numbers. Try compiling gromacs in double
precision.
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Dept. of Cell & Molec. Biol., Uppsala University.
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