Abstract
A notation is introduced and used to transform a conventional specification of the non-bonded force and virial algorithm in the case of periodic boundary conditions into an alternative specification. The implementation of the transformed specification is simpler and typically a factor of 1.5 faster than a conventional implementation. Moreover, it is generic with respect to the shape of the simulated system, i.e. the same routines can be used to handle triclinic boxes, truncated octahedron boxes etc. An implementation of this method is presented, and the speed achieved on various machines is given. Essence of the new method is that the number of calculations of image particle positions is strongly reduced during non-bonded force calculations.
Keywords
Triclinic crystal systemAlgorithmPeriodic boundary conditionsMolecular dynamicsComputer scienceNotationVirial theoremBoundary value problemStatistical physicsMathematicsComputational chemistryPhysicsMoleculeChemistryMathematical analysis
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Publication Info
- Year
- 1995
- Type
- article
- Volume
- 14
- Issue
- 3
- Pages
- 137-151
- Citations
- 42
- Access
- Closed
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Cite This
Henk Bekker,
E. J. Dijkstra,
Mkr Renardus
et al.
(1995).
An Efficient, Box Shape Independent Non-Bonded Force and Virial Algorithm for Molecular Dynamics.
Molecular Simulation
, 14
(3)
, 137-151.
https://doi.org/10.1080/08927029508022012
Identifiers
- DOI
- 10.1080/08927029508022012