TraPPE force field
The set of Transferable Potentials for Phase Equilibria (TraPPE) force-field was developed for the simulation of linear and branched alkanes, alcohols, ethers, ketones, and aldehydes. It is based upon the previous OPLS force field.
External links
References
- M. G. Martin, and J. I. Siepmann, "Transferable potentials for phase equilibria. 1. United-atom description of n-alkanes,", The Journal of Physical Chemistry B 102, pp. 2569-2577 (1998)
- Marcus G. Martin and J. Ilja Siepmann "Novel Configurational-Bias Monte Carlo Method for Branched Molecules. Transferable Potentials for Phase Equilibria. 2. United-Atom Description of Branched Alkanes", The Journal of Physical Chemistry B 103 pp. 4508 -4517 (1999)
- Bin Chen and J. Ilja Siepmann "Transferable Potentials for Phase Equilibria. 3. Explicit-Hydrogen Description of Normal Alkanes", The Journal of Physical Chemistry B 103 pp. 5370 -5379 (1999)
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