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.
- 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