NERD force field

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The NERD force field for alkanes was developed by Nath, Escobedo, and de Pablo (Ref. 1). The NERD parameters show a certain similitude to other alkane parameter sets, for example Refs. 2 and 3.

References

  1. Shyamal K. Nath, Fernando A. Escobedo, and Juan J. de Pablo "On the simulation of vapor–liquid equilibria for alkanes", Journal of Chemical Physics 108 pp. 9905- (1998)
  2. Carlos Vega and Antonio López Rodríguez "Second virial coefficients, critical temperatures, and the molecular shapes of long n-alkanes", Journal of Chemical Physics 105 pp. 4223- (1996)
  3. A. Lopez Rodriguez, C. Vega and J. J. Freire "Determination of potential parameters for alkanes", Journal of Chemical Physics 111 pp. 438- (1999)
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