ParFit: A Python-Based Object-Oriented Program for Fitting Molecular Mechanics Parameters to ab Initio Data.
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. ParFit is in an open source program available for free on GitHub ( https://github.com/fzahari/ParFit ).
Department of Chemistry and Ames Laboratory, Iowa State University , Ames, Iowa 50011, United States.
Federico
0000-0002-3223-3576
F
Zahariev
Department of Chemistry and Ames Laboratory, Iowa State University , Ames, Iowa 50011, United States.
Nuwan
N
De Silva
Department of Chemistry and Ames Laboratory, Iowa State University , Ames, Iowa 50011, United States.
Mark S
0000-0001-6893-553X
MS
Gordon
Department of Chemistry and Ames Laboratory, Iowa State University , Ames, Iowa 50011, United States.
Theresa L
0000-0001-6065-3167
TL
Windus
Department of Chemistry and Ames Laboratory, Iowa State University , Ames, Iowa 50011, United States.
Marilú
0000-0001-9987-117X
M
Pérez García
D000465:Algorithms; D011381:Programming Languages; D011789:Quantum Theory; D013223:Statistics as Topic / Q000379:methods*