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

Keyphrases

• Energy Capacity 100%
• Complex Molecules 100%
• Partition Function 100%
• Heat Capacity 100%
• Torsional Anharmonicity 100%
• Free Energy 100%
• Entropy Capacity 100%
• Program Package 80%
• Intel Xeon Phi 80%
• Harmonic Approximation 60%
• Multi-structural 60%
• Quad Core 60%
• Torsion 40%
• Eigenvalues 40%
• Thermodynamic Functions 40%
• Summation Methods 40%
• Linux Cluster 40%
• Torsional Motion 40%
• Monte Carlo Sampling 40%
• Structural Approximation 40%
• Pitzer 40%
• Conformational Structure 40%
• Inertia Matrix 40%
• Voronoi Tessellation 40%
• Reduced Moment of Inertia 40%
• Sampling Volume 40%
• Distributed Programs 40%
• Operating System 20%
• High Temperature 20%
• Solution Method 20%
• Fortran Programs 20%
• Program Library 20%
• Transition State 20%
• Programming Languages 20%
• Multiple Structures 20%
• Socket 20%
• Internal Rotation 20%
• Main Memory 20%
• Linux 20%
• Unix 20%
• Voronoi 20%
• Single Processor 20%
• Processor Sharing 20%
• Ireland 20%
• Standard State 20%
• Low Temperature Limit 20%
• Byte 20%
• Internal Coordinates 20%
• Voronoi Volume 20%
• Thermochemical Calculations 20%
• Opteron 20%
• Entropy Energy 20%
• Fortran 90 20%
• T-method 20%
• MacOS 20%
• Nehalem 20%
• Perl 20%
• Queen's University Belfast 20%
• State Energy 20%

Engineering

• Energy Capacity 100%
• Input File 100%
• Heat Capacity 100%
• Harmonics 100%
• One Dimensional 66%
• Nodes 66%
• Test Data 66%
• Inertia Matrix 66%
• Test Run 66%
• Eigenvalue 66%
• Thermodynamic Function 66%
• Sampling Volume 66%
• Subdomains 66%
• Moment of Inertia 66%
• Low-Temperature 33%
• Solution Method 33%
• Temperature Limit 33%
• Local Structure 33%
• Reliability Availability and Maintainability (Reliability Engineering) 33%
• Internal Coordinate 33%
• Output File 33%

Chemical Engineering

• Enthalpy 100%
• Specific Heat 100%
• Gibbs Free Energy 100%
• Free Energy 50%