Bug #785
Entropy calculation using g_anaeig
Description
There appear to be some issues with the code used to calculate entropy in g_anaeig, as reported to the list this morning:
http://lists.gromacs.org/pipermail/gmx-users/2011-July/063247.html
Associated revisions
added check for mass-weighting with g_anaeig -entropy, fixes #785
Change-Id: I7a1623ba7a7c7987078901876fb4717d8c0a7261
History
#1 Updated by Justin Lemkul almost 6 years ago
- Assignee deleted (
David van der Spoel)
#2 Updated by Berk Hess almost 6 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.
#3 Updated by Rossen Apostolov almost 6 years ago
- Target version changed from 4.5.5 to 4.5.6
#4 Updated by Rossen Apostolov over 5 years ago
- Status changed from New to Closed
Berk fixed it in commit:98333afb