Partial hessian fitting for determining force constant parameters in molecular mechanics
نویسندگان
چکیده
منابع مشابه
Robustness in the fitting of molecular mechanics parameters
Automated methods for force field parametrization have attracted renewed interest of the community, but the robustness issues associated with the often ill-conditioned nature of parameter optimization have been vastly underappreciated in the recent literature. For this reason, this article offers a detailed description of the origin and nature of these issues. This includes a discussion of the ...
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ژورنال
عنوان ژورنال: Journal of Computational Chemistry
سال: 2016
ISSN: 0192-8651,1096-987X
DOI: 10.1002/jcc.24457