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July 31, 2021

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, Junwei Lucas Bao, Rubén Meana-Pañeda
Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute
University of Minnesota, Minneapolis, Minnesota 55455

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

and Donald G. Truhlar
Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute
University of Minnesota, Minneapolis, Minnesota 55455

MSTor description:

    MSTor-recent revision history
    MSTor-version 2017-B abstract
    MSTor-version 2017-B manual in PDF format (1.2 MB)

Conformational search:

    In order to use MSTor one must find the conformational structures of the equilibrium state or transition state whose statistical thermodynamic properties (partition function, free energy, etc.) are to be calculated. Two utilities are available for this purpose. One of these, called ConfGen, is distributed as part of the MSTor package. ConfGen generates Gaussian input files for a set of conformational structures by rotating user-specified bonds in an input structure. The second program is a separate package called ConfSearch. This program generates a set of conformational structures by rotating user-specified bonds in an input structure, and then optimizes the structures by using MOPAC or MOPACmn (with semiempirical molecular orbital methods) or with Gaussian (with any method available in Gaussian). For further information, see the ConfSearch home page. Note that the MOPAC/MOPACmn optimized structures may be useful in their own right or as starting points for further optimization by high-level methods.

Licensing and downloading:

MSTor - version 2017-B is licensed under the Apache License, Version 2.0.
The manual of MSTor - version 2017-B is licensed under CC-BY-4.0.

Publications of results obtained with the MSTor - version 2017-B 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 MSTor - version 2017-B implies acceptance of the terms of the licenses. The software may be downloaded here.


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

Citations for the MSTor program

Links to other pages of interest:


This document last modified on Oct. 20, 2022
Updated by:  Software Manager