The TAMkin Manual

TAMkin is a post-processing toolkit for normal mode analysis, thermochemistry and reaction kinetics. It uses a Hessian computation from a standard computational chemistry program as its input. CHARMM, CP2K, CPMD, GAMESS, GAUSSIAN, QCHEM and VASP are supported. Multiple methods are implemented to perform a normal mode analysis (NMA). The frequencies from the NMA can be used to construct a molecular partition function to derive thermodynamic and kinetic parameters.

If you use TAMkin for your research or for the preparation of publications, please cite the following paper: Ghysels, A.; Verstraelen, T.; Hemelsoet, K.; Waroquier, M.; Van Speybroeck, V. J. Chem. Inf. Model. 2010, 50, 1736-1750. (http://dx.doi.org/10.1021/ci100099g).

A release history can be found here: Release history.

Tutorial

• 1. Installation of TAMkin software
• 2. If you encounter a problem
• 3. How to cite TAMkin
• 4. Getting started with TAMkin
• 5. Generating data for TAMkin
• 6. Loading data into TAMkin
• 7. Chemical Physics – Theoretical Background
• 8. Chemical Physics – Working with TAMkin
• 9. Chemical Physics – Basic TAMkin recipes
• 10. Chemical Physics – Advanced TAMkin examples
• 11. TAMkin programmer’s guide

Library Reference

• 1. The TAMkin driver script
• 2. Input/output
• 3. Normal mode analysis
• 4. Partition functions
• 5. Auxiliary modules
• 6. References
• 7. Release history

Indices, tables and refereces

• Index
• Module Index
• Search Page