[SY-N7] Adaptive resolution simulations coupling molecular dynamics to dissipative particle dynamic
We present the hybrid coupling of the molecular dynamics (MD) and dissipative particle dynamics (DPD) methods, bridging the micro- and mesoscopic levels of detail. The coupling is achieved using the adaptive resolution scheme (AdResS), which is a linear momentum conserving multiscale method. Our methodology is thus suitable for simulations of liquids on the micro/mesoscopic scale, where hydrodynamics is crucial. The presented approach is showcased for water at ambient conditions. The supramolecular coupling is carried out by our clustering algorithm SWINGER that assembles, disassembles, and reassembles water clusters on demand during the course of the simulation. This allows for a seamless coupling between standard atomistic MD and DPD models.