A SMOOTH PARTICLE MESH EWALD METHOD
A SMOOTH PARTICLE MESH EWALD METHOD
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DOI：
10.1063/1.470117
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发表时间：
1995-11-15
影响因子：
4.4
通讯作者：
PEDERSEN, LG
中科院分区：
文献类型：
--
作者：
ESSMANN, U;PERERA, L;PEDERSEN, LG
对已有的粒子网格Ewald方法进行了改进，采用高效的B样条插值方法对结构因子进行插值。这种重新表述允许将方法自然地扩展到形式为1/r（p）的势，其中p大于或等于1。此外，维里张量的有效计算如下。使用B样条代替拉格朗日插值导致分析梯度以及显着提高精度。我们证明，可以实现任意的精度，独立于系统大小N，在成本的规模为N log（N）。对于具有数千个原子的生物分子系统，这种方法允许使用埃瓦尔德求和，其计算成本与10埃或更小的简单截断方法相当。
The previously developed particle mesh Ewald method is reformulated in terms of efficient B-spline interpolation of the structure factors. This reformulation allows a natural extension of the method to potentials of the form 1/r(p) with p greater than or equal to 1. Furthermore, efficient calculation of the virial tensor follows. Use of B-splines in place of Lagrange interpolation leads to analytic gradients as well as a significant improvement in the accuracy. We demonstrate that arbitrary accuracy can be achieved, independent of system size N, at a cost that scales as N log(N). For biomolecular systems with many thousands of atoms this method permits the use of Ewald summation at a computational cost comparable to that of a simple truncation method of 10 angstroms or less.