TraPPE force field: Difference between revisions

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*[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]
==References==
==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/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)]
#[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)]

Revision as of 17:09, 6 November 2007

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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

  1. 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)
  2. 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)
  3. 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)
  4. 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)
  5. 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)
  6. 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)
  7. 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)
  8. 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)
  9. 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)