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Date of this version of the software:    August 24, 2016

QuickFFmn version 2016

Shaohong L. Li and Donald G. Truhlar
Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455-0431, USA

QuickFFmn is an extension of QuickFF1.0.1 by

Louis Vanduyfhuys, Steven Vandenbrande, Toon Verstraelen, R. Schmid, M. Waroquier, V. Van Speybroeck
Center for Molecular Modeling, Ghent University, Technologiepark 903, 9052 Zwijnaarde, Belgium


Abstract

QuickFF (http://molmod.github.io/QuickFF) is a Python package for deriving force fields from ab initio input data. This version of QuickFF, called QuickFFmn 2016, is developed at the University of Minnesota based on QuickFF1.0.1 developed at the Ghent University, Belgium, with extra capabilities implemented.
  • Simons-Parr-Finlan (SPF) potential for bond stretches
  • Harmonic-cosine potential for valence bends
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    QuickFFmn license is available free of charge.

    QuickFFmn Users Manual

    PDF format

    Licensing and downloading:

    QuickFFmn - version 2016 is licensed under the Apache License, Version 2.0.
    The manual of QuickFFmn - version 2016 is licensed under CC-BY-4.0.

    Publications of results obtained with the QuickFFmn - version 2016 software should cite the program and/or the article describing the program.

    No guarantee is made that this software is bug-free or suitable for specific applications, and no liability is accepted for any limitations in the mathematical methods and algorithms used within. No consulting or maintenance services are guaranteed or implied.

    The use of the QuickFFmn - version 2016 implies acceptance of the terms of the licenses. he software may be downloaded here.


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    This document last modified on July 21, 2021  by Software Manager