EQUATIONS OF MOTION AND ENERGY-CONSERVATION IN MOLECULAR-DYNAMICS

被引：17
作者：
NORMAN, GE
PODLIPCHUK, VY
VALUEV, AA
机构：
[1] Moscow Radio technical Institute of the USSR Academy of Sciences 113519, Moscow, USSR
来源：
MOLECULAR SIMULATION | 1993年 / 9卷 / 06期
关键词：
MOLECULAR DYNAMICS; COMPUTATIONAL ERRORS; ENERGY CONSERVATION;
D O I：
10.1080/08927029308048271
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：
The differences between the actual equations of molecular dynamics method (MD) and the Newtonian ones due to numerical integration errors are analyzed. Condition of total energy conservation in MD is obtained. The simplest schemes satisfying this condition and the total energy fluctuations in MD are considered. Statistical meaning of MD and possible analogies of the MD equations in real molecular systems are discussed.
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页码：417 / 424
页数：8
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