Lattice-sum methods for computing electrostatic interactions in molecular simulations
作者:
Philippe H. Hu¨nenberger,
期刊:
AIP Conference Proceedings
(AIP Available online 1999)
卷期:
Volume 492,
issue 1
页码: 17-83
ISSN:0094-243X
年代: 1999
DOI:10.1063/1.1301521
出版商: AIP
数据来源: AIP
摘要:
Lattice-sum methods for computing electrostatic interactions are becoming increasingly popular in the area of molecular simulation. Although these methods are generally considered to be significantly more accurate than cutoff-based methods, there are two intrinsic difficulties linked with their application: (i) the relatively complicated mathematical formalism and somewhat non-intuitive physical picture associated with electrostatics under periodic boundary conditions makes the development of new algorithms a difficult task; (ii) the assumption of exact periodicity in simulations of liquids and solutions is an approximation and may lead to periodicity-induced artifacts, the nature and magnitude of which are still poorly characterized. The present text addresses these two issues by (i) providing a detailed and consistent derivation of the two main lattice-sum algorithms (Ewald and particle-particle–particle-mesh), and (ii) discussing the nature of periodicity-induced artifacts in the context of a few simple systems. ©2000 American Institute of Physics.
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