THE EXTENDED EWALD METHOD - A GENERAL TREATMENT OF LONG-RANGE ELECTROSTATIC INTERACTIONS IN MICROSCOPIC SIMULATIONS

被引：46

作者：

KUWAJIMA, S

WARSHEL, A

机构：

来源：

JOURNAL OF CHEMICAL PHYSICS | 1988年 / 89卷 / 06期

关键词：

D O I：

10.1063/1.454897

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：

引用

页码：3751 / 3759

页数：9

共 25 条

[1] THERMODYNAMIC AND DIELECTRIC PROPERTIES OF POLAR LATTICES [J].

ADAMS, DJ ;

MCDONALD, IR .

MOLECULAR PHYSICS, 1976, 32 (04) :931-947

[2] MONTE-CARLO SIMULATION STUDIES OF THE SOLVATION OF IONS .1. ACETATE ANION AND METHYLAMMONIUM CATION [J].

ALAGONA, G ;

GHIO, C ;

KOLLMAN, P .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1986, 108 (02) :185-191

[3] MOLECULAR-DYNAMICS SIMULATION OF DIELECTRIC-PROPERTIES OF WATER [J].

ANDERSON, J ;

ULLO, JJ ;

YIP, S .

JOURNAL OF CHEMICAL PHYSICS, 1987, 87 (03) :1726-1732

[4] MONTE-CARLO STUDIES OF DIELECTRIC PROPERTIES OF WATER-LIKE MODELS [J].

BARKER, JA ;

WATTS, RO .

MOLECULAR PHYSICS, 1973, 26 (03) :789-792

[5] SOLVATION STRUCTURE OF A SODIUM-CHLORIDE ION-PAIR IN WATER [J].

BELCH, AC ;

BERKOWITZ, M ;

MCCAMMON, JA .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1986, 108 (08) :1755-1761

[6]

Berendsen H., 1985, MOL DYNAMICS PROTEIN

[7] ENERGY COMPONENT ANALYSIS FOR DILUTE AQUEOUS-SOLUTIONS OF LI+, NA+, F-, AND CL- IONS [J].

CHANDRASEKHAR, J ;

SPELLMEYER, DC ;

JORGENSEN, WL .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1984, 106 (04) :903-910

[8]

DELEEUW SW, 1986, ANNU REV PHYS CHEM, V37, P245, DOI 10.1146/annurev.pc.37.100186.001333

[9] 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

[10]

Ewald PP, 1921, ANN PHYS-BERLIN, V64, P253

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