Parallel Calculation of Propane Bulk Properties

  • Alessandro Costantini
  • Antonio Laganà
  • Fernando Pirani
Part of the Lecture Notes in Computer Science book series (LNCS, volume 3980)


The density of propane bulk system (in gas and liquid phase) have been estimated using molecular dynamics calculations. The effect of adopting two different force fields (OPLS/AMBER and Atom-Bond), varying the number of processors and increasing the numbers of molecules has been analysed.


Chem Phys Parallel Calculation Molecular Dynamic Calculation Propane System European Research Area 
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  1. 1.
    Jorgensen, W.L., Maxwell, D.S., Tirado-Rives, J.: J. Am. Chem. Soc. 118, 11225–11236 (1996)CrossRefGoogle Scholar
  2. 2.
    Albertì, M., Castro, A., Laganà, A., Pirani, F., Porrini, M., Cappelletti, D.: Chem Phys. Lett. 392, 514–520 (2004)CrossRefGoogle Scholar
  3. 3.
    Pirani, F., Albertì, M., Castro, A., Moix Teixidor, M., Cappelletti, D.: Chem Phys. Lett. 394, 37–44 (2004)CrossRefGoogle Scholar
  4. 4.
    Smith, W., Forester, T.R.: DL_POLY2: a general-purpose parallel molecular dynamics simulation package. J. Mol. Graph. 14(3), 136–141 (1996)CrossRefGoogle Scholar
  5. 5.
    Pirani, F., Cappelletti, D., Liuti, G.: Chem. Phys. Lett. 350, 286–296 (2001)CrossRefGoogle Scholar
  6. 6.
    Air liquid group website,

Copyright information

© Springer-Verlag Berlin Heidelberg 2006

Authors and Affiliations

  • Alessandro Costantini
    • 1
  • Antonio Laganà
    • 1
  • Fernando Pirani
    • 1
  1. 1.Dipartimento di ChimicaUniversità di PerugiaPerugiaItaly

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