Paper Citing NAMD - Abstract
Gonnet, Pedro
Using piecewise polynomials for faster potential function evaluation
JOURNAL OF COMPUTATIONAL PHYSICS, 229:313-324, JAN 20 2010
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. (C) 2009 Elsevier Inc. All rights reserved.
