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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 [[Realistic models#Alkanes |alkanes]], [[Realistic models#Alcohols |alcohols]], ethers, ketones, and aldehydes. | The set of '''Transferable Potentials for Phase Equilibria''' (TraPPE) [[Force fields |force-field]] was developed for the simulation of linear and branched [[Realistic models#Alkanes |alkanes]], [[Realistic models#Alcohols |alcohols]], ethers, ketones, and aldehydes. | ||
It is based upon the previous [[OPLS]] force field. | It is based upon the previous [[OPLS]] force field. | ||
== | ==TraPPE_UA== | ||
#[http://dx.doi.org/10.1080/0892702031000117270 Josep C. Pamies, Clare McCabe, Peter T. Cummings and Lourdes F. Vega "Coexistence Densities of Methane and Propane by Canonical Molecular Dynamics and Gibbs Ensemble Monte Carlo Simulations", Molecular Simulation '''29''' pp. 463-470 (2003)] | |||
==References== | |||
== | |||
#[http://dx.doi.org/10.1021/jp972543+ Marcus G. Martin and J. Ilja 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/jp972543+ Marcus G. Martin and J. Ilja 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/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)] | ||
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#[http://dx.doi.org/10.1021/jp0549125 Nusrat Lubna, Ganesh Kamath, Jeffrey J. Potoff, Neeraj Rai, and J. Ilja Siepmann "Transferable Potentials for Phase Equilibria. 8. United-Atom Description for Thiols, Sulfides, Disulfides, and Thiophene", The Journal of Physical Chemistry B '''109''' pp. 24100 -24107 (2005)] | #[http://dx.doi.org/10.1021/jp0549125 Nusrat Lubna, Ganesh Kamath, Jeffrey J. Potoff, Neeraj Rai, and J. Ilja Siepmann "Transferable Potentials for Phase Equilibria. 8. United-Atom Description for Thiols, Sulfides, Disulfides, and Thiophene", The Journal of Physical Chemistry B '''109''' pp. 24100 -24107 (2005)] | ||
#[http://dx.doi.org/10.1021/jp073586l Neeraj Rai and J. Ilja Siepmann "Transferable Potentials for Phase Equilibria. 9. Explicit Hydrogen Description of Benzene and Five-Membered and Six-Membered Heterocyclic Aromatic Compounds", The Journal of Physical Chemistry B '''111''' pp. 10790 -10799 (2007)] | #[http://dx.doi.org/10.1021/jp073586l Neeraj Rai and J. Ilja Siepmann "Transferable Potentials for Phase Equilibria. 9. Explicit Hydrogen Description of Benzene and Five-Membered and Six-Membered Heterocyclic Aromatic Compounds", The Journal of Physical Chemistry B '''111''' pp. 10790 -10799 (2007)] | ||
==External links== | ==External links== | ||
*[http://trappe.oit.umn.edu TraPPE's pages at Siepmann's group at the University of Minnesota] | *[http://trappe.oit.umn.edu TraPPE's pages at Siepmann's group at the University of Minnesota] | ||
[[category:force fields]] | [[category:force fields]] | ||