MSTor Home Page
August 2, 2017
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-A abstract
MSTor-version 2017-A manual
in PDF format (3.6 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:
Software:
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:
This document last modified
Updated by: Software Manager