MSTor swMATH ID: 6059 Software Authors: Jingjing Zheng, Steven L. Mielke, Kenneth L. Clarkson, Donald G. Truhlar Description: MSTor: A program for calculating partition functions, free energies, enthalpies, entropies, and heat capacities of complex molecules including torsional anharmonicity. We present a Fortran program package, MSTor, which calculates partition functions and thermodynamic functions of complex molecules involving multiple torsional motions by the recently proposed MS-T method. This method interpolates between the local harmonic approximation in the low-temperature limit, and the limit of free internal rotation of all torsions at high temperature. The program can also carry out calculations in the multiple-structure local harmonic approximation. The program package also includes six utility codes that can be used as stand-alone programs to calculate reduced moment of inertia matrices by the method of Kilpatrick and Pitzer, to generate conformational structures, to calculate, either analytically or by Monte Carlo sampling, volumes for torsional subdomains defined by Voronoi tessellation of the conformational subspace, to generate template input files, and to calculate one-dimensional torsional partition functions using the torsional eigenvalue summation method. Homepage: http://cpc.cs.qub.ac.uk/summaries/AEMF_v1_0.html Keywords: Enthalpy; Entropy; Free energy; Heat capacity; Internal rotation; Molecular torsions; Partition functions; Statistical mechanics; Vibrational anharmonicity. Related Software: GAUSSIAN; LAPACK Cited in: 1 Publication Cited by 4 Authors 1 Clarkson, Kenneth L. 1 Mielke, Steven L. 1 Truhlar, Donald G. 1 Zheng, Jingjing Cited in 1 Serial 1 Computer Physics Communications Cited in 4 Fields 1 Combinatorics (05-XX) 1 Numerical analysis (65-XX) 1 Classical thermodynamics, heat transfer (80-XX) 1 Statistical mechanics, structure of matter (82-XX) Citations by Year