CONSTRAINED REACTION COORDINATE DYNAMICS FOR THE SIMULATION OF RARE EVENTS

被引：817

作者：

CARTER, EA

CICCOTTI, G

HYNES, JT

KAPRAL, R

机构：

[1] UNIV COLORADO,DEPT CHEM & BIOCHEM,BOULDER,CO 80309

[2] UNIV TORONTO,DEPT CHEM,CHEM PHYS THEORY GRP,TORONTO M5S 1A1,ONTARIO,CANADA

来源：

CHEMICAL PHYSICS LETTERS | 1989年 / 156卷 / 05期

关键词：

D O I：

10.1016/S0009-2614(89)87314-2

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：472 / 477

页数：6

共 27 条

[21] INTRODUCTION OF ANDERSEN DEMON IN THE MOLECULAR-DYNAMICS OF SYSTEMS WITH CONSTRAINTS [J].

RYCKAERT, JP ;

CICCOTTI, G .

JOURNAL OF CHEMICAL PHYSICS, 1983, 78 (12) :7368-7374

[22]

SCEATS M, 1988, ADV CHEM PHYS, V70, P357

[23] NON-PHYSICAL SAMPLING DISTRIBUTIONS IN MONTE-CARLO FREE-ENERGY ESTIMATION - UMBRELLA SAMPLING [J].

TORRIE, GM ;

VALLEAU, JP .

JOURNAL OF COMPUTATIONAL PHYSICS, 1977, 23 (02) :187-199

[24] CONSTRAINTS [J].

VANKAMPEN, NG ;

LODDER, JJ .

AMERICAN JOURNAL OF PHYSICS, 1984, 52 (05) :419-424

[25] DYNAMICS OF REACTIONS IN POLAR-SOLVENTS - SEMI-CLASSICAL TRAJECTORY STUDIES OF ELECTRON-TRANSFER AND PROTON-TRANSFER REACTIONS [J].

WARSHEL, A .

JOURNAL OF PHYSICAL CHEMISTRY, 1982, 86 (12) :2218-2224

[26] QUANTUM STATISTICAL MECHANICAL THEORY OF THE RATE OF EXCHANGE CHEMICAL REACTIONS IN THE GAS PHASE [J].

YAMAMOTO, T .

JOURNAL OF CHEMICAL PHYSICS, 1960, 33 (01) :281-289

[27] COMPUTER EXPERIMENTS ON THE CIS-TRANS ISOMERIZATION REACTION [J].

ZHU, SB ;

LEE, J ;

ROBINSON, GW .

JOURNAL OF PHYSICAL CHEMISTRY, 1988, 92 (09) :2401-2407

← 1 2 3 →