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tools:tamkin

TAMkin: A Package for Vibrational Analysis and Chemical Kinetics

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.

For more information about TAMkin check 10.1021/ci100099g or visit http://molmod.github.io/tamkin/.

tools/tamkin.txt · Last modified: 2016/08/10 13:46 by oschuett