HIGHLIGHTS
SUMMARY
The idea is to choose a force_field (i.e., an effective Hamiltonian) that emulates the effects of the key interactions in the system, without having to rely on computationally expensive firstprinciples calculations. MD can give insights to how macroscopic properties arise on a collective level in the many cases where this is not obvious from the force_field itself. A key advantage of MD simulations is that the force_field can be altered deliberately in ways that would not be feasible experimentally. An important aspect of MD simulations is the choice of the force_field. A carefully . . .
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