Abstract
Abstract A method order of N for molecular dynamics (MD) simulation of multi-component ionic systems is described. The accuracy of various MD results and efficiency of simulation are discussed in terms of the range of the r-space and q-space Ewald sums. It has been shown that for large enough systems (order of 103 particles) the q-space sum can be neglected without worsening the quality of MD results. Its ommission additionally accelerates the 0(N) method described by one to two orders of magnitude and make it possible to simulate on a mainframe the systems containing order of 106 particles.
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