TraPPE force field: Difference between revisions

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(New page: {{Stub-general}} The set of '''Transferable Potentials for Phase Equilibria''' (TraPPE) force-field was developed for the simulation of linear and branched alkanes, alco...)
 
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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 alkanes, 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 alkanes, alcohols, ethers, ketones, and aldehydes.
It is based upon the previous [[OPLS | OPLS force field]].
It is based upon the previous [[OPLS]] [[force fields |force field]].
====References====
===External links===
#[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," J. Phys. Chem. B, '''102''', pp. 2569-2577 (1998)]
*[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==
 
#[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/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/
#[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]]

Revision as of 18:01, 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. 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)
  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. [http://dx.doi.org/
  5. [http://dx.doi.org/
  6. [http://dx.doi.org/
  7. [http://dx.doi.org/
  8. [http://dx.doi.org/
  9. [http://dx.doi.org/
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