RATTLE - A VELOCITY VERSION OF THE SHAKE ALGORITHM FOR MOLECULAR-DYNAMICS CALCULATIONS

被引:2587
作者
ANDERSEN, HC
机构
关键词
D O I
10.1016/0021-9991(83)90014-1
中图分类号
TP39 [计算机的应用];
学科分类号
081203 ; 0835 ;
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页码:24 / 34
页数:11
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共 14 条
[1]   MOLECULAR-DYNAMICS SIMULATIONS AT CONSTANT PRESSURE AND-OR TEMPERATURE [J].
ANDERSEN, HC .
JOURNAL OF CHEMICAL PHYSICS, 1980, 72 (04) :2384-2393
[2]  
DAHLQUIST G, 1974, NUMERICAL METHODS, P353
[3]   SINGULARITY FREE ALGORITHM FOR MOLECULAR-DYNAMICS SIMULATION OF RIGID POLYATOMICS [J].
EVANS, DJ ;
MURAD, S .
MOLECULAR PHYSICS, 1977, 34 (02) :327-331
[4]  
FOX JP, UNPUB
[5]  
HALL R, COMMUNICATION
[6]   TIME-CORRELATION FUNCTIONS, MEMORY FUNCTIONS, AND MOLECULAR DYNAMICS [J].
HARP, GD ;
BERNE, BJ .
PHYSICAL REVIEW A-GENERAL PHYSICS, 1970, 2 (03) :975-+
[7]   LENNARD-JONES TRIPLE-POINT BULK AND SHEAR VISCOSITIES - GREEN-KUBO THEORY, HAMILTONIAN-MECHANICS, AND NON-EQUILIBRIUM MOLECULAR-DYNAMICS [J].
HOOVER, WG ;
EVANS, DJ ;
HICKMAN, RB ;
LADD, AJC ;
ASHURST, WT ;
MORAN, B .
PHYSICAL REVIEW A, 1980, 22 (04) :1690-1697
[8]   STUDY OF A CENTRAL FORCE MODEL FOR LIQUID WATER BY MOLECULAR-DYNAMICS [J].
RAHMAN, A ;
STILLINGER, FH ;
LEMBERG, HL .
JOURNAL OF CHEMICAL PHYSICS, 1975, 63 (12) :5223-5230
[9]   MOLECULAR DYNAMICS STUDY OF LIQUID WATER [J].
Rahman, A ;
Stillinger, FH .
JOURNAL OF CHEMICAL PHYSICS, 1971, 55 (07) :3336-+
[10]   NUMERICAL-INTEGRATION OF CARTESIAN EQUATIONS OF MOTION OF A SYSTEM WITH CONSTRAINTS - MOLECULAR-DYNAMICS OF N-ALKANES [J].
RYCKAERT, JP ;
CICCOTTI, G ;
BERENDSEN, HJC .
JOURNAL OF COMPUTATIONAL PHYSICS, 1977, 23 (03) :327-341