Principles and Applicability

The computer simulation of dynamic evolution in a molecular system rests on a few, rather simple principles and basic procedures that can be summarized as follows [57] [Pg.25]

A simulation box is prepared with N polyatomic molecules of m atoms each, and N X m starting positional coordinates are assigned. [Pg.25]

A potential energy field is postulated, and the starting total energy of the simulation box is computed, together with the corresponding forces at each atom (from the derivatives of the potential). [Pg.25]

Assuming an equipartition regime and thus neglecting quantization, classical equations of motion are solved for each atom, providing displacement vectors and velocities new total energy and forces at a time t = f + Af are computed after displacements this is Molecular Dynamics (MD). [Pg.25]

Random changes in atomic positions are performed and the new configuration is accepted if the total energy decreases or increases by no more than the corresponding Boltzmann limit at a preset temperature this is Monte Carlo (MC). [Pg.25]

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