AFMPB: An adaptive fast multipole Poisson–Boltzmann solver for calculating electrostatics in biomolecular systems

This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)

Abstract
A Fortran program package is introduced for rapid evaluation of the electrostatic potentials and forces in biomolecular systems modeled by the linearized Poisson–Boltzmann equation. The numerical solver utilizes a well-conditioned boundary integral equation (BIE) formulation, a node–patch discretization scheme, a Krylov subspace iterative solver package with reverse communication protocols, and an adaptive new version of fast multipole method in which the exponential expansions are used to di...

Title of program: AFMPB: Adaptive Fast Multipole Poisson-Boltzmann Solver
Catalogue Id: AEGB_v1_0

Nature of problem
Numerical solution of the linearized Poisson-Boltzmann equation that describes electrostatic interactions of molecular systems in ionic solutions.

Versions of this program held in the CPC repository in Mendeley Data
AEGB_v1_0; AFMPB: Adaptive Fast Multipole Poisson-Boltzmann Solver; 10.1016/j.cpc.2010.02.015
AEGB_v1_1; AFMPB; 10.1016/j.cpc.2013.05.012
AEGB_v2_0; Parallel AFMPB; 10.1016/j.cpc.2014.12.022

本程序源自贝尔法斯特女王大学（1969-2018年）所藏的CPC程序库。

摘要
本论文介绍了一组Fortran程序，旨在快速评估由线性化泊松-玻尔兹曼方程建模的生物分子系统中的静电势和力。该数值求解器采用了一种条件良好的边界积分方程（BIE）公式、节点-Patch离散化方案、带反向通信协议的Krylov子空间迭代求解器包以及自适应快速多极子方法的新版本，其中指数展开被用于...

程序名称：AFMPB：自适应快速多极子泊松-玻尔兹曼求解器
目录编号：AEGB_v1_0

问题性质
该程序对描述离子溶液中分子系统静电相互作用的线性化泊松-玻尔兹曼方程进行数值求解。

Mendeley数据中CPC存储库中存储的此程序的版本
AEGB_v1_0；AFMPB：自适应快速多极子泊松-玻尔兹曼求解器；10.1016/j.cpc.2010.02.015
AEGB_v1_1；AFMPB；10.1016/j.cpc.2013.05.012
AEGB_v2_0；并行AFMPB；10.1016/j.cpc.2014.12.022