STOCHASTIC BOUNDARY-CONDITIONS FOR MOLECULAR-DYNAMICS SIMULATIONS OF ST2 WATER

被引：527

作者：

BRUNGER, A

BROOKS, CL

KARPLUS, M

机构：

来源：

CHEMICAL PHYSICS LETTERS | 1984年 / 105卷 / 05期

关键词：

D O I：

10.1016/0009-2614(84)80098-6

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：495 / 500

页数：6

共 22 条

[1] GENERALIZED LANGEVIN MODELS AND CONDENSED-PHASE CHEMICAL-REACTION DYNAMICS [J].

ADELMAN, SA ;

BROOKS, CL .

JOURNAL OF PHYSICAL CHEMISTRY, 1982, 86 (09) :1511-1524

[2]

BADO P, 1983, P INT C PHOTOCHEMIST

[3] MOLECULAR-DYNAMICS WITH STOCHASTIC BOUNDARY-CONDITIONS [J].

BERKOWITZ, M ;

MCCAMMON, JA .

CHEMICAL PHYSICS LETTERS, 1982, 90 (03) :215-217

[4] CHARMM - A PROGRAM FOR MACROMOLECULAR ENERGY, MINIMIZATION, AND DYNAMICS CALCULATIONS [J].

BROOKS, BR ;

BRUCCOLERI, RE ;

OLAFSON, BD ;

STATES, DJ ;

SWAMINATHAN, S ;

KARPLUS, M .

JOURNAL OF COMPUTATIONAL CHEMISTRY, 1983, 4 (02) :187-217

[5]

BROOKS C, UNPUB

[6]

BROOKS CL, UNPUB J CHEM PHYS

[7]

BRUNGER AT, UNPUB

[8] CANONICAL ENSEMBLE AND NON-EQUILIBRIUM STATES BY MOLECULAR-DYNAMICS [J].

CICCOTTI, G ;

TENENBAUM, A .

JOURNAL OF STATISTICAL PHYSICS, 1980, 23 (06) :767-772

[9]

Hansen J. P., 1976, THEORY SIMPLE LIQUID

[10] COMPARISON OF SIMPLE POTENTIAL FUNCTIONS FOR SIMULATING LIQUID WATER [J].

JORGENSEN, WL ;

CHANDRASEKHAR, J ;

MADURA, JD ;

IMPEY, RW ;

KLEIN, ML .

JOURNAL OF CHEMICAL PHYSICS, 1983, 79 (02) :926-935

← 1 2 3 →