Entropy calculation using g_anaeig
There appear to be some issues with the code used to calculate entropy in g_anaeig, as reported to the list this morning:
#2 Updated by Berk Hess over 5 years ago
- Assignee set to David van der Spoel
The g_anaeig entropy calculation code seems to assume one unit for the eigenvales, whereas g_covar can produce two (length^2 and mass*length^2). This gives unit errors, but also only one of the two would give correct entropies, I assume the masses should not come into play here. Furthermore, the original report complained about possible incorrect use of g_nmeig eigenvalues.