TraPPE force field: Difference between revisions
Jump to navigation
Jump to search
m (Placed external links at foot of page.) |
Carl McBride (talk | contribs) m (Slight tidy.) |
||
| Line 1: | Line 1: | ||
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== | ||
This is the [[United-atom model |united atom]] version of TraPPE | |||
== | ==TraPPE–EH== | ||
TraPPE publications 3 and 9 provide data for explicit hydrogen simulations. | |||
==Parameters== | |||
The following 9 publications provide the TraPPE parameters: | |||
#[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)] | ||
| Line 14: | Line 16: | ||
#[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)] | ||
==References== | |||
<references/> | |||
'''Related reading''' | |||
*[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)] | |||
==External links== | ==External links== | ||
*[http://www.chem.umn.edu/groups/siepmann/trappe/intro.php TraPPE's pages at Siepmann's group at the University of Minnesota] | *[http://www.chem.umn.edu/groups/siepmann/trappe/intro.php TraPPE's pages at Siepmann's group at the University of Minnesota] | ||
[[category:force fields]] | [[category:force fields]] | ||
Revision as of 15:48, 2 March 2010
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.
TraPPE-UA
This is the united atom version of TraPPE
TraPPE–EH
TraPPE publications 3 and 9 provide data for explicit hydrogen simulations.
Parameters
The following 9 publications provide the TraPPE parameters:
- 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)
- 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)
- Collin D. Wick, Marcus G. Martin, and J. Ilja Siepmann "Transferable Potentials for Phase Equilibria. 4. United-Atom Description of Linear and Branched Alkenes and Alkylbenzenes", The Journal of Physical Chemistry B 104 pp. 8008 -8016 (2000)
- Bin Chen, Jeffrey J. Potoff, and J. Ilja Siepmann "Monte Carlo Calculations for Alcohols and Their Mixtures with Alkanes. Transferable Potentials for Phase Equilibria. 5. United-Atom Description of Primary, Secondary, and Tertiary Alcohols", The Journal of Physical Chemistry B 105 pp. 3093 -3104 (2001)
- John M. Stubbs, Jeffrey J. Potoff, and J. Ilja Siepmann "Transferable Potentials for Phase Equilibria. 6. United-Atom Description for Ethers, Glycols, Ketones, and Aldehydes", The Journal of Physical Chemistry B 106 pp. 17596 -17605 (2004)
- Collin D. Wick, John M. Stubbs, Neeraj Rai, and J. Ilja Siepmann "Transferable Potentials for Phase Equilibria. 7. Primary, Secondary, and Tertiary Amines, Nitroalkanes and Nitrobenzene, Nitriles, Amides, Pyridine, and Pyrimidine", The Journal of Physical Chemistry B 109 pp. 18974 -18982 (2005)
- 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)
- 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)
References
Related reading