gmx wham uses conversion from kJ to kcal inconsistent with the rest of GROMACS - Redmine #1841 (#1841) · Issues · GROMACS / GROMACS · GitLab

gmx wham uses conversion from kJ to kcal inconsistent with the rest of GROMACS - Redmine #1841

Archive from user: James Barnett It’s hard coded and uses a factor of 4.1868 instead of 4.184. Line 1150 in gromacs/gmxana/gmx\_wham.cp *(from redmine: issue id 1841, created on 2015-10-08 by gmxdefault, closed on 2015-10-13)* * Changesets: * Revision a1c6f9beb3ff7b2d2227737047148ba4687dea08 by James Barnett on 2015-10-12T12:32:38Z: ``` gmx wham: Use macros for units and conversions. Also fixes #1841. Change-Id: Id810fe0c0df82e0f9a05c294144a036534d4856c ```

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