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Green Version.pdf

Shake1977.pdf
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🔗 Source: stat.duke.edu
📊 Size: 801 KB
📄 Pages: 15 pages
⬇️ Downloads: 77

Summary

A numerical algorithm is formulated to integrate the Cartesian equations of motion of a system with constraints, ensuring the constraints are perfectly fulfilled at each step despite approximate numerical integration. The method is applied to a molecular dynamics simulation of 64 n-butane molecules and compared to a simulation using generalized coordinates, showing equal efficiency in computing time. The algorithm allows the use of Cartesian equations of motion for complex molecules, eliminating irrelevant internal degrees of freedom, and is suitable for studying large molecules with internal degrees of freedom.

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Description

A numerical algorithm is formulated to integrate the Cartesian equations of motion of a system with constraints, ensuring the constraints are perfectly...

Technical Information

  • File Format: PDF
  • File Size: 801 KB
  • Pages: 15
  • Language: EN
  • Total Downloads: 77
  • Last Updated: 8 hours ago

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