Equations of Motion and Energy Conservation in Molecular Dynamics
G. É. NormanMoscow Radiotechnical Institute of the USSR Academy of Sciences, 113519, Moscow, USSRVictor Yu. PodlipchukMoscow Radiotechnical Institute of the USSR Academy of Sciences, 113519, Moscow, USSRA. A. ValuevMoscow Radiotechnical Institute of the USSR Academy of Sciences, 113519, Moscow, USSR
1993en
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ABI
Annotatsiya
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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