Using piecewise polynomials for faster potential function evaluation
Using piecewise polynomials for faster potential function evaluation
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DOI：
10.1016/j.jcp.2009.09.028
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发表时间：
2010
期刊：
影响因子：
--
通讯作者：
P. Gonnet
中科院分区：
文献类型：
--
作者：
P. Gonnet
在许多分子动力学模拟软件包和硬件实现中，分段多项式被用来高效地表示和计算成对势函数。在本文中，我们提出了三个修改适用于大多数插值，以提高其精度。增加的准确性减少了需要为每个交互潜力存储的数据量，使得这种插值更适合于具有有限存储器和/或高速缓存或硬件实现的架构。
In many molecular dynamics simulation software packages and hardware implementations, piecewise polynomials are used to represent and compute pairwise potential functions efficiently. In this paper, we present three modifications applicable to most interpolations to increase their accuracy. The increased accuracy reduces the amount of data that needs to be stored for each interaction potential, making such interpolations more suitable for architectures with limited memory and/or cache or hardware implementations.