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.
Documentation | http://molmod.github.io/tamkin
Git repository | https://github.com/molmod/tamkin
How to cite | [1] A. Ghysels, T. Verstraelen, K. Hemelsoet, M. Waroquier, V. Van Speybroeck. J. Chem. Inf. Model., 50, pp. 1736-1750 (2010). http://dx.doi.org/10.1021/ci100099g