Gaussian split Ewald: A fast Ewald mesh method for molecular simulation

Yibing Shan, John L. Klepeis, Michael P. Eastwood, Ron O. Dror, David E. Shaw
2005 Journal of Chemical Physics  
Gaussian split Ewald ͑GSE͒ 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 ͑SPME͒ have thus far remained dominant because they have been more efficient than existing real-space methods for simulations of typical systems in
more » ... 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.
doi:10.1063/1.1839571 pmid:15740304 fatcat:mi3lu72g6zdyzalnsi5fjspg44