Format

Send to

Choose Destination
J Chem Phys. 2005 Feb 1;122(5):54101.

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

Author information

1
D. E. Shaw Research and Development, New York, NY 10036, USA. yibing.shan@deshaw.com

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.

PMID:
15740304
DOI:
10.1063/1.1839571

Supplemental Content

Full text links

Icon for American Institute of Physics
Loading ...
Support Center