A NEAR-NEIGHBOUR ALGORITHM FOR METROPOLIS MONTE CARLO SIMULATIONS

被引：8

作者：

Mezei, Mihaly ^{[1
,2
]}

机构：

[1] CUNY Hunter Coll, Dept Chem, New York, NY 10021 USA

[2] CUNY Hunter Coll, Ctr Study Gene Struct & Funct, New York, NY 10021 USA

来源：

MOLECULAR SIMULATION | 1988年 / 1卷 / 03期

关键词：

Monte Carlo computer simulation; near-neighbour algorithm; bit map;

D O I：

10.1080/08927028808080940

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：

A bit map based implementation of a near-neighbour algorithm to speed up Metropolis Monte Carlo simulations is described. Tests of the algorithm on dilute aqueous solutions showed 8%-22% overall reduction of computer time, depending on the system size.

引用

页码：169 / 171

页数：3

共 10 条

[1] A VECTORIZED NEAR NEIGHBORS ALGORITHM OF ORDER N USING A MONOTONIC LOGICAL GRID [J].

BORIS, J .

JOURNAL OF COMPUTATIONAL PHYSICS, 1986, 66 (01) :1-20

[2] ANALYTICAL POTENTIALS FROM ABINITIO COMPUTATIONS FOR INTERACTION BETWEEN BIOMOLECULES .1. WATER WITH AMINO-ACIDS [J].

CLEMENTI, E ;

CAVALLONE, F ;

SCORDAMAGLIA, R .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1977, 99 (17) :5531-5545

[3]

Hockney R.W., 1988, COMPUTER SIMULATIONS

[4] CL STUDY OF WATER DIMER POTENTIAL SURFACE [J].

MATSUOKA, O ;

CLEMENTI, E ;

YOSHIMINE, M .

JOURNAL OF CHEMICAL PHYSICS, 1976, 64 (04) :1351-1361

[5] EQUATION OF STATE CALCULATIONS BY FAST COMPUTING MACHINES [J].

METROPOLIS, N ;

ROSENBLUTH, AW ;

ROSENBLUTH, MN ;

TELLER, AH ;

TELLER, E .

JOURNAL OF CHEMICAL PHYSICS, 1953, 21 (06) :1087-1092

[6]

Owicki J.C., 1978, COMPUTER MODELING MA

[7] PREFERENTIAL SAMPLING NEAR SOLUTES IN MONTE-CARLO CALCULATIONS ON DILUTE-SOLUTIONS [J].

OWICKI, JC ;

SCHERAGA, HA .

CHEMICAL PHYSICS LETTERS, 1977, 47 (03) :600-602

[8]

Rao M., 1979, MOL PHYS, V37, P1779

[9] MONTE-CARLO SIMULATION OF WATER SOLVENT WITH BIOMOLECULES - GLYCINE AND CORRESPONDING ZWITTERION [J].

ROMANO, S ;

CLEMENTI, E .

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1978, 14 (06) :839-850

[10] ON SEARCHING NEIGHBORS IN COMPUTER-SIMULATIONS OF MACROMOLECULAR SYSTEMS [J].

VANGUNSTEREN, WF ;

BERENDSEN, HJC ;

COLONNA, F ;

PERAHIA, D ;

HOLLENBERG, JP ;

LELLOUCH, D .

JOURNAL OF COMPUTATIONAL CHEMISTRY, 1984, 5 (03) :272-279

← 1 →