Computer engineering of complex physical and chemical systems by Parallel Molecular Dynamics computations

  • Søren Toxvaerd
Conference paper
Part of the Lecture Notes in Computer Science book series (LNCS, volume 1184)


Parallel Molecular Dynamics (PMD) of complex systems are based on different PVM strategies depending on the nature of the complex system. Two different examples of PMD by PVM will be given. The first example is a simulation, on sp2, of a phase separation in a binary mixture of 343 000 molecules which takes place within millions of time steps. This (physical) system is suitable for a domain decomposition PVM-strategy. The second example is the simulation of an active enzyme in different solvents. The (chemical) system is complex by its nature with many different chemical compounds and suitable for a PVM particle decomposition.


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Copyright information

© Springer-Verlag Berlin Heidelberg 1996

Authors and Affiliations

  • Søren Toxvaerd
    • 1
  1. 1.Department of Chemistry, H. C. Ørsted InstituteUniversity of CopenhagenCopenhagen ØDenmark

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