tools:tamkin
Differences
This shows you the differences between two versions of the page.
Both sides previous revisionPrevious revision | Last revisionBoth sides next revision | ||
tools:tamkin [2016/08/10 11:37] – oschuett | tools:tamkin [2016/08/10 11:46] – oschuett | ||
---|---|---|---|
Line 3: | Line 3: | ||
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.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1