A RAPID FINITE-DIFFERENCE ALGORITHM, UTILIZING SUCCESSIVE OVER-RELAXATION TO SOLVE THE POISSON-BOLTZMANN EQUATION
A RAPID FINITE-DIFFERENCE ALGORITHM, UTILIZING SUCCESSIVE OVER-RELAXATION TO SOLVE THE POISSON-BOLTZMANN EQUATION
复制标题
DOI：
10.1002/jcc.540120405
复制
发表时间：
1991-05-01
影响因子：
3
通讯作者：
HONIG, B
中科院分区：
文献类型：
--
作者：
NICHOLLS, A;HONIG, B
用逐次超松弛有限差分方法给出了求解Poisson-Boltzmann方程的一种有效算法。改进包括快速估计最佳松弛参数，减少每次迭代的运算次数，以及面向矢量的阵列映射。该算法已被整合到静电程序Delphi中，将所需的计算时间减少了一到两个数量级。因此，可以用最少的计算设备快速地估计静电效应，如溶剂筛选、离子分布和小溶质和生物大分子在溶液中的溶剂化能。
An efficient algorithm is presented for the numerical solution of the Poisson-Boltzmann equation by the finite difference method of successive over-relaxation. Improvements include the rapid estimation of the optimum relaxation parameter, reduction in number of operations per iteration, and vector-oriented array mapping. The algorithm has been incorporated into the electrostatic program DelPhi, reducing the required computing time by between one and two orders of magnitude. As a result the estimation of electrostatic effects such as solvent screening, ion distributions, and solvation energies of small solutes and biological macromolecules in solution, can be performed rapidly, and with minimal computing facilities.