PARTICLE MESH EWALD - AN N.LOG(N) METHOD FOR EWALD SUMS IN LARGE SYSTEMS

被引：25683

作者：

DARDEN, T

YORK, D

PEDERSEN, L

机构：

[1] National Institute of Environmental Health Sciences, Research Triangle Park

来源：

JOURNAL OF CHEMICAL PHYSICS | 1993年 / 98卷 / 12期

关键词：

D O I：

10.1063/1.464397

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

An N. log(N) method for evaluating electrostatic energies and forces of large periodic systems is presented. The method is based on interpolation of the reciprocal space Ewald sums and evaluation of the resulting convolutions using fast Fourier transforms. Timings and accuracies are presented for three large crystalline ionic systems.

引用

收藏

页码：10089 / 10092

页数：4

相关论文

共 23 条

[1] TAMING THE EWALD SUM IN THE COMPUTER-SIMULATION OF CHARGED SYSTEMS [J].

ADAMS, DJ ;

DUBEY, GS .

JOURNAL OF COMPUTATIONAL PHYSICS, 1987, 72 (01) :156-176

[2]

[Anonymous], 1981, COMPUTER SIMULATION

[3]

[Anonymous], 1987, COMPUTER SIMULATION, DOI DOI 10.2307/2938686

[4]

Berendsen H., 1985, MOL DYNAMICS PROTEIN

[5] ACCELERATED MOLECULAR-DYNAMICS SIMULATION WITH THE PARALLEL FAST MULTIPOLE ALGORITHM [J].

BOARD, JA ;

CAUSEY, JW ;

LEATHRUM, JF ;

WINDEMUTH, A ;

SCHULTEN, K .

CHEMICAL PHYSICS LETTERS, 1992, 198 (1-2) :89-94

[6] CHARMM - A PROGRAM FOR MACROMOLECULAR ENERGY, MINIMIZATION, AND DYNAMICS CALCULATIONS [J].

BROOKS, BR ;

BRUCCOLERI, RE ;

OLAFSON, BD ;

STATES, DJ ;

SWAMINATHAN, S ;

KARPLUS, M .

JOURNAL OF COMPUTATIONAL CHEMISTRY, 1983, 4 (02) :187-217

[7] ELECTROSTATIC INTERACTIONS IN PERIODIC COULOMB AND DIPOLAR SYSTEMS [J].

CICHOCKI, B ;

FELDERHOF, BU ;

HINSEN, K .

PHYSICAL REVIEW A, 1989, 39 (10) :5350-5358

[8] SIMULATION OF ELECTROSTATIC SYSTEMS IN PERIODIC BOUNDARY-CONDITIONS .1. LATTICE SUMS AND DIELECTRIC-CONSTANTS [J].

DELEEUW, SW ;

PERRAM, JW ;

SMITH, ER .

PROCEEDINGS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 1980, 373 (1752) :27-56

[9] ATOMIC LEVEL SIMULATIONS ON A MILLION PARTICLES - THE CELL MULTIPOLE METHOD FOR COULOMB AND LONDON NONBOND INTERACTIONS [J].

DING, HQ ;

KARASAWA, N ;

GODDARD, WA .

JOURNAL OF CHEMICAL PHYSICS, 1992, 97 (06) :4309-4315

[10] STRUCTURE OF A B-DNA DODECAMER - CONFORMATION AND DYNAMICS .1. [J].

DREW, HR ;

WING, RM ;

TAKANO, T ;

BROKA, C ;

TANAKA, S ;

ITAKURA, K ;

DICKERSON, RE .

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA-BIOLOGICAL SCIENCES, 1981, 78 (04) :2179-2183