MSTor Home Page

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 (6.3 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.

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

License:

MSTor user or group license form
MSTor site license form

Software:

Distribution Site

Citations for the MSTor program

Please cite the following references when publishing results obtained with the MSTor program.


MS-T(U) method (based on an uncoupled torsional potential)
1. “Practical Methods for Including Torsional Anharmonicity in Thermochemical Calculations on Complex Molecules: The Internal-Coordinate Multi-Structural Approximation,” J. Zheng, T. Yu, E. Papajak, I, M. Alecu, S. L. Mielke, and D. G. Truhlar, Physical Chemistry Chemical Physics 13, 10885–10907 (2011).


MS-T(C) method (based on a coupled torsional potential)
2. “Quantum Thermochemistry: Multi-Structural Method with Torsional Anharmonicity Based on a Coupled Torsional Potential,” J. Zheng and D. G. Truhlar, Journal of Chemical Theory and Computation 9, 1356–1367 (2013).


Dual level MS-T method (which works for both coupled and uncoupled methods)
3. “Dual-Level Method for Estimating Multi-Structural Partition Functions with Torsional Anharmonicity,” J. L. Bao, L. Xing, D. G. Truhlar, Journal of Chemical Theory and Computation. 13, 2511-2522 (2017).


MSTor program
4. J. Zheng, S. L. Mielke, J. L. Bao, R. Meana-Pañeda, K. L. Clarkson and D. G. Truhlar, MSTor computer program, version 2017, University of Minnesota, Minneapolis, MN, 2017.

5. “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).

6. “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]

Links to other pages of interest:

Don Truhlar's Home Page
Computational Chemistry at the University of Minnesota
Minnesota Supercomputing Institute
Department of Chemistry at the University of Minnesota
Combustion Energy Frontier Research Center