2 . 8 Basic Molecular Dynamics
نویسندگان
چکیده
A working definition of molecular dynamics (MD) simulation is technique by which one generates the atomic trajectories of a system of N particles by numerical integration of Newton’s equation of motion, for a specific interatomic potential, with certain initial condition (IC) and boundary condition (BC). Consider, for example (see Fig. 1), a system with N atoms in a volume . We can define its internal energy: E ≡ K + U , where K is the kinetic energy,
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