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 sim...
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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.
Approximate rules for evaluating linear functionals are often obtained by requiring that the rule shall give exact value for a certain linear class of functions. The parameters of the rule appear hence as the solution...
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