P-LINCS: A parallel linear constraint solver for molecular simulation
P-LINCS: A parallel linear constraint solver for molecular simulation
复制标题
DOI：
10.1021/ct700200b
复制
发表时间：
2008-01-01
影响因子：
5.5
通讯作者：
Hess, Berk
中科院分区：
文献类型：
--
作者：
Hess, Berk
通过移除最快的自由度，约束允许增加分子模拟中的时间步长。在过去的十年中，并行模拟已经变得司空见惯。然而，到目前为止，有效的并行约束算法还没有使用区域分解。本文提出了一种并行线性约束求解器（P-LINCS），它允许对大分子中的所有键进行约束。此外，（P-）LINCS的能量守恒属性进行了评估，鉴于改善的精度解耦的角度约束和积分在单精度。
By removing the fastest degrees of freedom, constraints allow for an increase of the time step in molecular simulations. In the last decade parallel simulations have become commonplace. However, up till now efficient parallel constraint algorithms have not been used with domain decomposition. In this paper the parallel linear constraint solver (P-LINCS) is presented, which allows the constraining of all bonds in macromolecules. Additionally the energy conservation properties of (P-)LINCS are assessed in view of improvements in the accuracy of uncoupled angle constraints and integration in single precision.