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March 26, 2014

MSTor: A program for calculating partition functions, free energies, enthalpies, entropies, and heat capacities of complex molecules including torsional anharmonicity

Jingjing Zheng, Steven L. Mielke
Department of Chemistry and Supercomputing Institute
University of Minnesota, Minneapolis, Minnesota 55455

Kenneth L. Clarkson
IBM Almaden Research Center, San Jose, CA 95120

Rubén Meana-Pañeda and Donald G. Truhlar
Department of Chemistry and Supercomputing Institute
University of Minnesota, Minneapolis, Minnesota 55455

MSTor description:

    MSTor-recent revision history
    MSTor-version 2013 abstract
    MSTor-version 2013 manual in PDF format (3.1 Mb)

To obtain MSTor:

The MSTor package is available for downloading (Web access only) through Donald G. Truhlar at the University of Minnesota. To obtain the MSTor program from Minnesota, please fill the license below. You will then receive the password required for downloading by email. Please see the license and software sections below to obtain the latest version of MSTor from the University of Minnesota. MSTor distribution at Minnesota is currently being handled by Software Manager.

The MSTor package is also available through the Computer Physics Communications Program Library at http://www.cpc.cs.qub.ac.uk. It is program AEMF v1.0 by Jingjing Zheng, Steven L. Mielke, Kenneth L. Clarkson, Donald G. Truhlar. The CPC program Library has version 2011-3 and 2013. Publications describing these versions are available:

"MSTor: A program for calculating partition functions, free energies, enthalpies, entropies, and heat capacities of complex molecules including torsional anharmonicity," J. Zheng, S. L Mielke, K. L Clarkson, and D. G. Truhlar, Computer Physics Communications 183, 1803-1812 (2012). dx.doi.org/10.1016/j.cpc.2012.03.007

"MSTor version 2013: A new version of the computer code for the multistructural torsional anharmonicity with a coupled torsional potential," J. Zheng, R. Meana-Pañeda, and D. G. Truhlar, Computer Physics Communications 184, 2032-2033 (2013). [new version announcement] dx.doi.org/10.1016/j.cpc.2013.03.011

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Citations for the MSTor program

Links to other pages of interest:


This document last modifiedThursday, 27-Mar-2014 21:57:21 CDT
Updated by:  Software Manager