DL_POLY: Application to molecular simulation

被引：554

作者：

Smith, W ^{[1
]}

Yong, CW

Rodger, PM

机构：

[1] CLRC Daresbury Lab, Computat Sci & Engn Dept, Warrington WA4 4AD, Cheshire, England

[2] Univ Warwick, Dept Chem, Coventry CV4 7AL, W Midlands, England

来源：

MOLECULAR SIMULATION | 2002年 / 28卷 / 05期

基金：

英国工程与自然科学研究理事会;

关键词：

DL_POLY; molecular dynamics; partial radial distribution function; nuclear magnetic resonance; crystal structure; diffusion; catalysis; spectroscopy; interfaces; liquids; solutions; polymers; membranes; proteins;

D O I：

10.1080/08927020290018769

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：

DL-POLY is a general-purpose molecular dynamics simulation package, which was developed by Daresbury Laboratory in the mid-1990s for the molecular simulation community in the United Kingdom. The package now has a world-wide user base and applications in many areas of molecular Simulation. In this article we briefly review the history and design of the package and highlight some recent applications in the areas of, liquids and solutions; spectroscopy; ionic solids; molecular crystals; polymers; glasses; membranes; proteins; solid and liquid interfaces; catalysis; liquid crystals; intercalation and clathrates; and novel systems. The strengths and weaknesses of the code and its future in the near term are also discussed.

引用

页码：385 / 471

页数：87

共 148 条

[1] Glass transition temperature of poly(vinylchloride) from molecular dynamics simulation:: explicit atom model versus rigid CH2 and CHCl groups model [J].

Abu-Sharkh, BF .

COMPUTATIONAL AND THEORETICAL POLYMER SCIENCE, 2001, 11 (01) :29-34

[2] Simulation and model development for the equation of state of self-assembling nonadditive hard chains [J].

Abu-Sharkh, BF ;

Hamad, EZ .

MACROMOLECULES, 2000, 33 (04) :1345-1350

[3] Equation of state and phase separation in binary mixtures of nonadditive chains [J].

Abu-Sharkh, BF .

MACROMOLECULES, 2000, 33 (25) :9437-9443

[4]

Allen M.P., 1989, COMPUTER SIMULATION

[5] Lifetime of a hydrogen bond in aqueous solutions of carbohydrates [J].

Astley, T ;

Birch, GG ;

Drew, MGB ;

Rodger, PM .

JOURNAL OF PHYSICAL CHEMISTRY A, 1999, 103 (26) :5080-5090

[6]

Belushkin AV, 1998, MOL PHYS, V93, P593, DOI 10.1080/00268979809482245

[7] The structure of liquid ethanol: A neutron diffraction and molecular dynamics study [J].

Benmore, CJ ;

Loh, YL .

JOURNAL OF CHEMICAL PHYSICS, 2000, 112 (13) :5877-5883

[8]

Berendsen H. J. C., 1981, INTERMOLECULAR FORCE

[9] THE MISSING TERM IN EFFECTIVE PAIR POTENTIALS [J].

BERENDSEN, HJC ;

GRIGERA, JR ;

STRAATSMA, TP .

JOURNAL OF PHYSICAL CHEMISTRY, 1987, 91 (24) :6269-6271

[10] Application of molecular dynamics techniques and luminescent probes to the study of glass structure:: the SiO2-GeO2 case [J].

Bernard, C ;

Chaussedent, S ;

Monteil, A ;

Balu, N ;

Obriot, J ;

Duverger, C ;

Ferrari, M ;

Bouazaoui, M ;

Kinowski, C ;

Turrell, S .

JOURNAL OF NON-CRYSTALLINE SOLIDS, 2001, 284 (1-3) :68-72

← 1 2 3 4 5 6 7 8 9 10 →