论文标题
域分解线性泊松的力计算线性计算 - 玻尔兹曼方法
Linear scaling computation of forces for the domain-decomposition linear Poisson--Boltzmann method
论文作者
论文摘要
线性化泊松 - 波尔兹曼（LPB）方程是一种流行的且广泛接受的模型，用于计算（Bio-）化学中的会计溶剂效应。在本文中，我们得出了基于域分解的DDLPB方法的分析力，并带有VDW或SAS表面。我们提出了一种有效的策略来计算力及其实现，从而允许使用快速多极方法（FMM）对原子数进行线性缩放。数值测试说明了分析力计算的准确性，并将效率与其他可用方法进行了比较。
The Linearized Poisson--Boltzmann (LPB) equation is a popular and widely accepted model for accounting solvent effects in computational (bio-) chemistry. In the present article we derive the analytical forces of the domain-decomposition-based ddLPB-method with vdW or SAS surface. We present an efficient strategy to compute the forces and its implementation, allowing linear scaling of the method with respect to the number of atoms using the fast multipole method (FMM). Numerical tests illustrates the accuracy of the computation of the analytical forces and compares efficiency with other available methods.
