Fast Domain Decomposition Algorithm for Continuum Solvation Models: Energy and First Derivatives
Fast Domain Decomposition Algorithm for Continuum Solvation Models: Energy and First Derivatives
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DOI：
10.1021/ct400280b
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发表时间：
2013-08-01
影响因子：
5.5
通讯作者：
Mennucci, Benedetta
中科院分区：
文献类型：
--
作者：
Lipparini, Filippo;Stamm, Benjamin;Mennucci, Benedetta
在这方面的贡献，一个有效的，并行的，线性缩放实现导体样的屏蔽模型（COSMO），区域分解（DD）算法最近提出了我们三个。详细的实施和它的线性缩放特性，无论是在计算成本和内存需求，证明。这种行为也证实了几个数值例子的线性和球状的大尺寸系统，其中的能量和力的计算是实现与使用极化连续溶剂化的分子动力学模拟兼容的时间。
In this contribution, an efficient, parallel, linear scaling implementation of the conductor-like screening model (COSMO) is presented, following the domain decomposition (dd) algorithm recently proposed by three of us. The implementation is detailed and its linear scaling properties, both in computational cost and memory requirements, are demonstrated. Such behavior is also confirmed by several numerical examples on linear and globular large-sized systems, for which the calculation of the energy and of the forces is achieved with timings compatible with the use of polarizable continuum solvation for molecular dynamics simulations.