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دینامیک مولکولی
3.1 Molecular Dynamics 41
3.1.6 Coarse-Grained Molecular Dynamics: DPD
The solution of the Schrdinger equation allows for computing the exact inter- atomic potentials that could then be used to perform accurate molecular dynamics simulations.
Ab initio simulations are performed using quantum-based potential, whereas molecular dynamics uses empirical potentials.
The solution of the Schrdinger equation could provide an excellent description of the world at the nanometric scale, as well as accurate interatomic potentials to be used in molecular dynamics simulations.
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