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 592be1a93098f9c535507503f926938a141cbaec 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 ``` * Uploads: * ![4](/uploads/e92ab0bdab7638868fc69b4440e3320d/4.jpg) source code * ![5](/uploads/94587dcc0335c51bdfb602a0e57f5c28/5.jpg) The result
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