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DLC backtransform resets dihedral values #346

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shoubhikraj opened this issue Jul 11, 2024 · 0 comments · Fixed by #349
Open

DLC backtransform resets dihedral values #346

shoubhikraj opened this issue Jul 11, 2024 · 0 comments · Fixed by #349

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@shoubhikraj
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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)
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Improve DIC to Cartesian transformation shoubhikraj/autodE
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@shoubhikraj