AFMPB: An adaptive fast multipole Poisson–Boltzmann solver for calculating electrostatics in biomolecular systems
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http://doi.org/10.17632/444yd7f7rd.1
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资源简介：
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 the fast multipole method in which the exponential expansions are used t...
Title of program: AFMPB
Catalogue Id: AEGB_v1_1
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所藏的CPC程序库（1969-2018年）。
摘要
本程序包为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静电势和力的Fortran程序。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-补丁离散化方案、Krylov子空间迭代求解器包以及具有反向通信协议的快速多重子方法的自适应新版本，其中使用了指数展开...
程序名称：AFMPB
目录编号：AEGB_v1_1
问题性质
对描述离子溶液中分子系统静电相互作用的线性化泊松-玻尔兹曼方程的数值求解。
Mendeley数据中CPC存储库中保存的此程序版本
AEGB_v1_0；AFMPB：自适应快速多重子泊松-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
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doi.org
