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Gaussian split Ewald: A fast Ewald mesh method for molecular simulation by Yibing Shan; John L. Klepeis; Michael P. Eastwood; Ron O. Dror; David E. Shaw is a Physics and Astronomy article available to read on EtoBox.

What is Gaussian split Ewald: A fast Ewald mesh method for molecular simulation about?

Gaussian split Ewald (GSE) is a versatile Ewald mesh method that is fast and accurate when used with both real-space and k-space Poisson solvers. While real-space methods are known to be asymptotically superior to k-space methods in terms of both computational cost and parallelization efficiency, k-space methods such as smooth particle-mesh Ewald (SPME) have thus far remained dominant because they have been more efficient than existing real-space methods for simulations of typical systems in the size range of current practical interest. Real-space GSE, however, is approximately a factor of 2 faster than previously described real-space Ewald methods for the level of force accuracy typically required in biomolecular simulations, and is competitive with leading k-space methods even for systems of moderate size. Alternatively, GSE may be combined with a k-space Poisson solver, providing a conveniently tunable k-space method that performs comparably to SPME. The GSE method follows naturally from a uniform framework that we introduce to concisely describe the differences between existing Ewald mesh methods.

Who reads Gaussian split Ewald: A fast Ewald mesh method for molecular simulation?

Author

Yibing Shan; John L. Klepeis; Michael P. Eastwood; Ron O. Dror; David E. Shaw

Publisher

AIP Publishing

Published

2005

Language

EN

Field

Physics and Astronomy (Physical Sciences)