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.

More information about TAMkin can be found on the CMM Software website: http://molmod.ugent.be/software/

TAMkin is distributed as open source software under the conditions of the GPL license version 3. Read the file COPYING for more details, or visit http://www.gnu.org/licenses/

Installation

TAMkin can be installed with pip (system wide or in a virtual environment):

pip install numpy Cython
pip install tamkin

Alternatively, you can install TAMkin in your home directory:

pip install numpy Cython --user
pip install tamkin --user

Lastly, you can also install TAMkin with conda. (See https://www.continuum.io/downloads)

# Using the builds from Travis-CI ...
conda install -c molmod tamkin
# ... or using the packages on conda-forge
conda install -c conda-forge tamkin

Testing

The tests can be executed as follows:

pytest tamkin