gmx wham doesn't compute profile.xvg with dihedral angle - Redmine #3094

Archive from user: yujie liu

As previous mentioned https://redmine.gromacs.org/issues/2903 . I also found this bug in gromacs 2019.3, when I calculate the PMF of dihedral angle rotation. I pose a question on maillist
https://mailman-1.sys.kth.se/pipermail/gromacs.org\_gmx-users/2019-September/126614.html

(from redmine: issue id 3094, created on 2019-09-18 by gmxdefault, closed on 2019-10-01)

• Changesets:
  • Revision 592be1a9 by Berk Hess on 2019-09-30T08:11:47Z:

Actually fix gmx wham with angle geometries

A previous fix for converting the force constant in gmx wham
for angle and dihedral geometry applied an incorrect conversion
factor.

Fixes #2609 and #3094

Change-Id: I0aa9b848c7fa62306ccf15b327a650b1ad88e03f

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