CONSTRAINED REACTION COORDINATE DYNAMICS FOR THE SIMULATION OF RARE EVENTS

被引：806

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

收藏

页码：472 / 477

页数：6

相关论文

共 27 条

[21] INTRODUCTION OF ANDERSEN DEMON IN THE MOLECULAR-DYNAMICS OF SYSTEMS WITH CONSTRAINTS
RYCKAERT, JP
CICCOTTI, G
[J]. 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
TORRIE, GM
VALLEAU, JP
[J]. JOURNAL OF COMPUTATIONAL PHYSICS, 1977, 23 (02) : 187 - 199
[24] CONSTRAINTS
VANKAMPEN, NG
LODDER, JJ
[J]. 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
WARSHEL, A
[J]. 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
YAMAMOTO, T
[J]. JOURNAL OF CHEMICAL PHYSICS, 1960, 33 (01) : 281 - 289
[27] COMPUTER EXPERIMENTS ON THE CIS-TRANS ISOMERIZATION REACTION
ZHU, SB
LEE, J
ROBINSON, GW
[J]. JOURNAL OF PHYSICAL CHEMISTRY, 1988, 92 (09) : 2401 - 2407