gmx wham doesn't compute profile.xvg with dihedral angle
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
#3 Updated by yujie liu over 1 year ago
Berk Hess wrote:
Could this be a radian/degree unit issue?
I think it is. If I change the source code of g_wham.cpp by add a conversion factors ((pi/180)²), the result may be fine. But only use to calculate PMF of angle. Please see attachment.