.. : TAMkin is a post-processing toolkit for normal mode analysis, thermochemistry : and reaction kinetics. : Copyright (C) 2008-2012 Toon Verstraelen , An Ghysels : and Matthias Vandichel : Center for Molecular Modeling (CMM), Ghent University, Ghent, Belgium; all : rights reserved unless otherwise stated. : : This file is part of TAMkin. : : TAMkin is free software; you can redistribute it and/or : modify it under the terms of the GNU General Public License : as published by the Free Software Foundation; either version 3 : of the License, or (at your option) any later version. : : In addition to the regulations of the GNU General Public License, : publications and communications based in parts on this program or on : parts of this program are required to cite the following article: : : "TAMkin: A Versatile Package for Vibrational Analysis and Chemical Kinetics", : An Ghysels, Toon Verstraelen, Karen Hemelsoet, Michel Waroquier and Veronique : Van Speybroeck, Journal of Chemical Information and Modeling, 2010, 50, : 1736-1750W : http://dx.doi.org/10.1021/ci100099g : : TAMkin is distributed in the hope that it will be useful, : but WITHOUT ANY WARRANTY; without even the implied warranty of : MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the : GNU General Public License for more details. : : You should have received a copy of the GNU General Public License : along with this program; if not, see : : -- 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: :ref:`releases`. Tutorial -------- .. toctree:: :maxdepth: 1 :numbered: tutorial/install.rst tutorial/support.rst tutorial/cite.rst tutorial/getting_started.rst tutorial/data.rst tutorial/chemphys_theory.rst tutorial/chemphys_tamkin.rst tutorial/chemphys_examples.rst tutorial/chemphys_advanced.rst tutorial/development.rst Library Reference ----------------- .. toctree:: :maxdepth: 1 :numbered: reference/tamkin-driver.rst reference/io.rst reference/nma.rst reference/pf.rst reference/aux.rst references.rst releases.rst Indices, tables and refereces ----------------------------- * :ref:`genindex` * :ref:`modindex` * :ref:`search`