TraPPE force field

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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.

References

  1. 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)
  2. TraPPE's pages at Siepmann's group at the University of Minnesota