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Large model simulations in molecular dynamics problems
Pelikán, Vladimír ; Hora, Petr ; Machová, Anna
Molecular dynamics simulation is a well-established techniquefor modelling complex many-particle systems in diverse areas of physics andchemistry. The computational requirements of simulations of large systems,especially when taking into account long-range interactions, are enormous.Two basic tasks in molecular dynamics simulation are surface relaxation andheating. Both of these tasks are studied in this contribution.
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