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Bug #785

Entropy calculation using g_anaeig

Added by Justin Lemkul almost 6 years ago. Updated about 5 years ago.

Status:
Closed
Priority:
Normal
Category:
analysis tools
Target version:
Affected version - extra info:
Affected version:
Difficulty:
uncategorized
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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

Revision 80a3b80e (diff)
Added by Berk Hess about 5 years ago

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 over 5 years ago

  • Target version changed from 4.5.5 to 4.5.6

#4 Updated by Rossen Apostolov about 5 years ago

  • Status changed from New to Closed

Berk fixed it in commit:98333afb

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