Geometric optimization using nonlinear rotation-invariant coordinates
نویسندگان
چکیده
منابع مشابه
Geometry optimization made simple with translation and rotation coordinates.
The effective description of molecular geometry is important for theoretical studies of intermolecular interactions. Here we introduce a new translation-rotation-internal coordinate (TRIC) system which explicitly includes the collective translations and rotations of molecules, or parts of molecules such as monomers or ligands, as degrees of freedom. The translations are described as the centroi...
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ژورنال
عنوان ژورنال: Computer Aided Geometric Design
سال: 2020
ISSN: 0167-8396
DOI: 10.1016/j.cagd.2020.101829