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DOE OSTI · 1347393

ParFit: A Python-Based Object-Oriented Program for Fitting Molecular Mechanics Parameters to ab Initio Data

Zahariev, Federico·De Silva, Nuwan·Gordon, Mark S.·Windus, Theresa L.·Dick-Perez, Marilu
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Abstract

Here, a newly created object-oriented program for automating the process of fitting molecular-mechanics parameters to ab initio data, termed ParFit, is presented. ParFit uses a hybrid of deterministic and stochastic genetic algorithms. ParFit can simultaneously handle several molecular-mechanics parameters in multiple molecules and can also apply symmetric and antisymmetric constraints on the optimized parameters. The simultaneous handling of several molecules enhances the transferability of the fitted parameters. ParFit is written in Python, uses a rich set of standard and nonstandard Python libraries, and can be run in parallel on multicore computer systems. As an example, a series of phosphine oxides, important for metal extraction chemistry, are parametrized using ParFit.

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY97 MATHEMATICS AND COMPUTING

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Zahariev, Federico, De Silva, Nuwan, Gordon, Mark S., Windus, Theresa L., Dick-Perez, Marilu. 2017-02-23. ParFit: A Python-Based Object-Oriented Program for Fitting Molecular Mechanics Parameters to ab Initio Data. https://doi.org/10.1021/acs.jcim.6b00654

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