Shan Yibing, Klepeis John L, Eastwood Michael P, Dror Ron O, Shaw David E
D. E. Shaw Research and Development, New York, NY 10036, USA.
J Chem Phys. 2005 Feb 1;122(5):54101. doi: 10.1063/1.1839571.
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.
高斯分裂埃瓦尔德（GSE）是一种通用的埃瓦尔德网格方法，与实空间和k空间泊松求解器一起使用时既快速又准确。虽然已知实空间方法在计算成本和并行化效率方面渐近优于k空间方法，但诸如平滑粒子网格埃瓦尔德（SPME）之类的k空间方法迄今为止仍然占主导地位，因为对于当前实际感兴趣的尺寸范围内的典型系统模拟，它们比现有的实空间方法更有效。然而，对于生物分子模拟中通常所需的力精度水平，实空间GSE比先前描述的实空间埃瓦尔德方法快约2倍，并且即使对于中等大小的系统也能与领先的k空间方法相竞争。或者，GSE可以与k空间泊松求解器相结合，提供一种方便可调的k空间方法，其性能与SPME相当。GSE方法自然源于我们引入的一个统一框架，该框架用于简洁地描述现有埃瓦尔德网格方法之间的差异。
