Protein calculations on parallel processors. II. Parallel algorithm for the forces and molecular dynamics
Protein calculations on parallel processors. II. Parallel algorithm for the forces and molecular dynamics
复制标题
并行处理器上的蛋白质计算。
DOI：
10.1002/jcc.540130908
复制
发表时间：
1992
影响因子：
3
通讯作者：
P. Pattnaik
中科院分区：
文献类型：
--
作者：
J. Janák;P. Pattnaik
我们描述了两种并行计算大分子中类 CHARMm 力场的算法。对于具有给定原子数量的分子，我们表明存在最佳数量的处理器，从而实现最短的计算时间。在最佳情况下，处理器的数量和计算时间都与原子的数量成正比。 © 1992 John Wiley & Sons, Inc.
We describe two algorithms for the parallel calculation of a CHARMm‐like force field in macromolecules. For a molecule with a given number of atoms, we show that there is an optimal number of processors leading to a minimum computation time. At the optimum, both the number of processors and the computation time are proportional to the number of atoms. © 1992 by John Wiley & Sons, Inc.