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Efficient Ewald electrostatic calculations for large systems

โœ Scribed by Paul E. Smith; B.Montgomery Pettitt

Publisher
Elsevier Science
Year
1995
Tongue
English
Weight
438 KB
Volume
91
Category
Article
ISSN
0010-4655

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โœฆ Synopsis

A method is described which improves the efficiency of Ewald simulations of large condensed phase systems. This is achieved by partitioning the real space sum into a short and long range component. The long range component is calculated every time the pair list is generated and included in subsequent steps using a multiple time step algorithm. The corresponding increase in the effective cutoff distance results in an algorithm which is only slightly more expensive than a traditional cutoff simulation, but with fewer artifacts than obtained using a cutoff. The method is tested on a 1.0 M solution of sodium chloride.

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