Closed shoubhikraj closed 4 weeks ago
Dihedrals should always move by the smaller angle deviation (n +- 2pi). This is done during the DLC ->. Cartesian backtransform, but is reset at the end - causing very large apparent steps in the DLC space. (which will degrade Hessian updates)
Dihedrals should always move by the smaller angle deviation (n +- 2pi). This is done during the DLC ->. Cartesian backtransform, but is reset at the end - causing very large apparent steps in the DLC space. (which will degrade Hessian updates)