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 parameter...

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Bibliographic Details

Published in:	Journal of chemical information and modeling Vol. 57; no. 3; pp. 391 - 396
Main Authors:	Zahariev, Federico, De Silva, Nuwan, Gordon, Mark S, Windus, Theresa L, Pérez García, Marilú
Format:	Journal Article
Language:	English
Published:	United States 27.03.2017
Subjects:	Algorithms Programming Languages Quantum Theory Statistics as Topic - methods
ISSN:	1549-960X
Online Access:	Get more information
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