title: Gaussian split Ewald: A fast Ewald mesh method for molecular simulation.
abstract: 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.
authors.affiliation: D. E. Shaw Research and Development, New York, NY 10036, USA. yibing.shan@deshaw.com
authors.forename: Yibing
authors.initials: Y
authors.lastname: Shan
authors.forename: John L
authors.initials: JL
authors.lastname: Klepeis
authors.forename: Michael P
authors.initials: MP
authors.lastname: Eastwood
authors.forename: Ron O
authors.initials: RO
authors.lastname: Dror
authors.forename: David E
authors.initials: DE
authors.lastname: Shaw