tools:tamkin
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tools:tamkin [2016/08/10 11:35] – created oschuett | tools:tamkin [2020/08/21 10:15] (current) – external edit 127.0.0.1 | ||
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- | ====== TAMkin: A Versatile | + | ====== 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. | 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 [[doi> | + | {{ :tools: |
+ | For more information about TAMkin check [[doi> |
tools/tamkin.1470828954.txt.gz · Last modified: 2020/08/21 10:15 (external edit)