Bug #2666
anaeig is not calculating entropy using the quasiharmonic formula anymore
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
History
#1 Updated by Magnus Lundborg about 1 year ago
- Category set to analysis tools
#2 Updated by Gerrit Code Review Bot about 1 year ago
Gerrit received a related patchset '1' for Issue #2666.
Uploader: David van der Spoel (spoel@xray.bmc.uu.se)
Change-Id: gromacs~master~Idbd8810e00437da2ea3913d53985b2cbfb526d3c
Gerrit URL: https://gerrit.gromacs.org/8481
#3 Updated by Gerrit Code Review Bot about 1 year ago
Gerrit received a related patchset '1' for Issue #2666.
Uploader: David van der Spoel (spoel@xray.bmc.uu.se)
Change-Id: gromacs~master~I42b537127c6fcefa90345a444ff6410e527cd0e6
Gerrit URL: https://gerrit.gromacs.org/8482
#4 Updated by David van der Spoel about 1 year ago
- Status changed from New to Resolved
Applied in changeset 75aa9b8888e058fc759390b84488c82fed8edbf0.
#5 Updated by Mark Abraham about 1 year ago
- Status changed from Resolved to Closed
Reinstated quasiharmonic entropy calculation in gmx anaeig.
Fixes #2666.
Change-Id: I42b537127c6fcefa90345a444ff6410e527cd0e6