Abstract
The error estimates play a central role in the high-performance molecular dynamics simulations. In this paper, we review the error estimates of the cut-off methods, the smooth particle mesh Ewald (SPME) method and the staggered mesh Ewald (StME) method under a unified theoretical frame work. Comparing with the previous error estimates that assume the uniformity and uncorrelatedness of the system, our error estimates can be extended to the inhomogeneous and correlated systems. We present examples that demonstrate why the homogeneity and correlation are important to the error estimates. An efficient way that corrects the inhomogeneity error is proved to increase the computational accuracy greatly. We also present a practical parameter optimization algorithm for the SPME method, by which the computational cost is minimized with a controlled accuracy.
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