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Bug #1841

gmx wham uses conversion from kJ to kcal inconsistent with the rest of GROMACS

Added by James Barnett about 4 years ago. Updated about 4 years ago.

Status:
Closed
Priority:
Normal
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Category:
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Target version:
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Affected version - extra info:
Affected version:
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Description

It's hard coded and uses a factor of 4.1868 instead of 4.184. Line 1150 in gromacs/gmxana/gmx_wham.cpp.

Associated revisions

Revision a1c6f9be (diff)
Added by James Barnett about 4 years ago

gmx wham: Use macros for units and conversions.

Also fixes #1841.

Change-Id: Id810fe0c0df82e0f9a05c294144a036534d4856c

History

#1 Updated by Gerrit Code Review Bot about 4 years ago

Gerrit received a related patchset '1' for Issue #1841.
Uploader: James "Wes" Barnett ()
Change-Id: Id810fe0c0df82e0f9a05c294144a036534d4856c
Gerrit URL: https://gerrit.gromacs.org/5191

#2 Updated by James Barnett about 4 years ago

I can't edit the title but I should say that the value in gmx wham is different from the one used in the rest of the project's code, so it's only "wrong" in that sense (international vs. thermochemical definitions).

#3 Updated by Mark Abraham about 4 years ago

  • Subject changed from gmx wham uses wrong conversion from kJ to kcal to gmx wham uses conversion from kJ to kcal inconsistent with the rest of GROMACS

#4 Updated by James Barnett about 4 years ago

  • Status changed from New to Resolved

#5 Updated by David van der Spoel about 4 years ago

  • Status changed from Resolved to Closed

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