Development and Evaluation of Geometry Optimization Algorithms in Conjunction with ANI Potentials.
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DOI: 10.1021/acs.jctc.1c01043
Abstract: An efficient yet accurate method for producing a large amount of energy data for molecular mechanical force field (MMFF) parameterization is on demand, especially for torsional angle parameters which are typically derived to reproduce ab… read more here.
Keywords: geometry optimization; optimization algorithms; algorithms conjunction; geometry ... See more keywords