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The set of '''Transferable Potentials for Phase Equilibria''' (TraPPE) [[Force fields |force-field]] was developed for the simulation of linear and branched | {{Stub-general}} | ||
It is based upon the previous [[OPLS]] force field. | The set of '''Transferable Potentials for Phase Equilibria''' (TraPPE) [[Force fields |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 fields |force field]]. | ||
===External links=== | |||
*[http://www.chem.umn.edu/groups/siepmann/trappe/intro.php TraPPE's pages at Siepmann's group at the University of Minnesota] | |||
TraPPE | ==References== | ||
== | #[http://dx.doi.org/10.1021/ja00214a001 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)] | ||
#[http://dx.doi.org/10.1021/ | |||
#[http://dx.doi.org/10.1021/jp984742e 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)] | #[http://dx.doi.org/10.1021/jp984742e 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)] | ||
#[http://dx.doi.org/10.1021/jp990822m 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)] | #[http://dx.doi.org/10.1021/jp990822m 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)] | ||
#[http://dx.doi.org/ | #[http://dx.doi.org/ | ||
#[http://dx.doi.org/ | #[http://dx.doi.org/ | ||
#[http://dx.doi.org/ | #[http://dx.doi.org/ | ||
#[http://dx.doi.org/ | #[http://dx.doi.org/ | ||
#[http://dx.doi.org/ | #[http://dx.doi.org/ | ||
#[http://dx.doi.org/ | #[http://dx.doi.org/ | ||
[[category:force fields]] | [[category:force fields]] |