Parallel version of a quantum classical molecular dynamics code for complex molecular and biomolecular systems

  • Piotr Bała
  • Terry Clark
  • Paweł Grochowski
  • Bogdan Lesyng
  • J. Andrew McCammon
6 Applications in Science and Engineering
Part of the Lecture Notes in Computer Science book series (LNCS, volume 1332)

Abstract

A Quantum-Classical Molecular Dynamics model (QCMD) and its parallel version are presented. PFortran and MPI were used in the parallelization process. The code was tested on Cray T3D and Cray T3E computers. The execution time scales almost linearly with the number of processors. which ensures the high efficiency of the presented method.

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Copyright information

© Springer-Verlag 1997

Authors and Affiliations

  • Piotr Bała
    • 1
    • 2
  • Terry Clark
    • 3
  • Paweł Grochowski
    • 1
  • Bogdan Lesyng
    • 1
  • J. Andrew McCammon
    • 4
  1. 1.Interdisciplinary Centre for Mathematical and Computational ModellingWarsaw UniversityWarsawPoland
  2. 2.Institute of PhysicsN. Copernicus UniversityToruńPoland
  3. 3.Nichols Research Corp/SCTUSA
  4. 4.Department of Chemistry and Biochemistry, and Department of PharmacologyUniversity of California at San DiegoLa JollaUSA

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