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DL_POLY_2.0: a general-purpose parallel molecular dynamics simulation package

W Smith1, T R Forester

  • 1CCLRC Daresbury Laboratory, Warrington, U.K.

Journal of Molecular Graphics
|June 1, 1996
PubMed
Summary
This summary is machine-generated.

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DL_POLY_2.0 is a versatile molecular dynamics simulation package designed for academic research. It offers broad applicability and runs on various computers, from workstations to supercomputers.

Area of Science:

  • Computational Chemistry
  • Materials Science
  • Physics

Background:

  • Molecular dynamics simulations are crucial for understanding material properties at the atomic level.
  • Existing simulation packages may have limitations in scope, performance, or hardware compatibility.

Purpose of the Study:

  • To describe the DL_POLY_2.0 software package.
  • To highlight its features for academic research in molecular dynamics.

Main Methods:

  • The study details the structure and functionality of DL_POLY_2.0.
  • Performance benchmarks and availability across different computing architectures are discussed.

Main Results:

  • DL_POLY_2.0 is a general-purpose, parallel molecular dynamics package.

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  • It supports a wide range of applications and computer systems, from single workstations to parallel supercomputers.

    • Conclusions:

    • DL_POLY_2.0 provides a robust and accessible tool for academic researchers.
    • Its design facilitates broad application and efficient execution on diverse computational hardware.