Semianalytical Integration Method for Macromolecular Simulations
نویسندگان
چکیده
Molecular dynamics (MD) simulation, in which the classical equations of motion for all particles of a system are integrated over finite period of time, is one of the theoretical methods to investigate dynamical properties of molecular systems [1]. The problem which arises in performing MD simulations of such systems is that only short simulations can be performed due to the high-frequency motion which requires the use of a small integration steps in MD simulations. The efficiency and thus the scope of MD is increased if methods which permit the MD integration over larger time steps are developed [2, 3, 4, 5].
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