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Bug #2666

anaeig is not calculating entropy using the quasiharmonic formula anymore

Added by Magnus Lundborg 12 months ago. Updated 12 months ago.

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

There is no documentation that the QH formula for calculating entropy is no longer used by anaeig or why it is no longer use. It was disabled in commit 8f33f6c8c37c92419a8. Was it disabled by mistake or was there a reason? I think it should be mentioned in the release notes.

Associated revisions

Revision 75aa9b88 (diff)
Added by David van der Spoel 12 months ago

Reinstated quasiharmonic entropy calculation in gmx anaeig.

Fixes #2666.

Change-Id: I42b537127c6fcefa90345a444ff6410e527cd0e6

History

#1 Updated by Magnus Lundborg 12 months ago

  • Category set to analysis tools

#2 Updated by Gerrit Code Review Bot 12 months ago

Gerrit received a related patchset '1' for Issue #2666.
Uploader: David van der Spoel ()
Change-Id: gromacs~master~Idbd8810e00437da2ea3913d53985b2cbfb526d3c
Gerrit URL: https://gerrit.gromacs.org/8481

#3 Updated by Gerrit Code Review Bot 12 months ago

Gerrit received a related patchset '1' for Issue #2666.
Uploader: David van der Spoel ()
Change-Id: gromacs~master~I42b537127c6fcefa90345a444ff6410e527cd0e6
Gerrit URL: https://gerrit.gromacs.org/8482

#4 Updated by David van der Spoel 12 months ago

  • Status changed from New to Resolved

#5 Updated by Mark Abraham 12 months ago

  • Status changed from Resolved to Closed

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