Ewald Summation in the Molecular Dynamics Simulation of Large Ionic Systems
- 1 January 1992
- journal article
- research article
- Published by Taylor & Francis in Molecular Simulation
- Vol. 8 (3-5) , 197-213
- https://doi.org/10.1080/08927029208022476
Abstract
The accuracy and efficiency of the direct Ewald summation are discussed in terms of the size of a Molecular Dynamics (MD) ionic system and the ranges of the r-space and q-space summations. The dependence of the convergence parameter α on the size of the system and on the choice of cut-off radius for the short-range potential is given. The possibility of neglecting the q-space term for large ionic systems is discussed in terms of the accuracy and efficiency of the simulation.Keywords
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