Friends, I am a newbie to gromacs, trying to calculate the Schlitters entropy calculation using the following commands.
g_covar -f mytraj.xtc -s structure.pdb -n index.ndx -b 0 -e 4000 -mwa -ref g_anaeig -entropy -temp 300 When i used the above commands, i get the Schlitter entropy value for the 4000 frames, but if i use less than 4000 frames, the program does not calculate the entropy value and it shows the following result. This happens irrespective of the region i select from the trajectory or the subset of atoms i choose for the calculation. I am using gromacs version 4.5.3. I have the same problem even with previous version of gromacs. The Entropy due to the Quasi Harmonic approximation is 14895 J/mol K The Entropy due to the Schlitter formula is nan J/mol K Any suggestion on what could be going wront. Bala
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