We have conducted a triple-scale simulation of liquid water by concurrently coupling atomistic, mesoscopic, and continuum models of the liquid. The triple-scale hydrodynamic solver for molecular liquids enables the insertion of large molecules into the atomistic domain through a mesoscopic region. Our multiscale approach is designed for molecular simulations of open domains with relatively large molecules, either in the grand canonical ensemble or under non-equilibrium conditions.
COBISS.SI-ID: 4329754
We present the survey of our past and current endeavor on parallel approaches in molecular modeling algorithm development, e.g., Molecular Dynamics (MD) simulation. In particular, we describe new split integration symplectic method for the numerical solution of molecular dynamics equations and methods for the determination of vibrational frequencies and normal modes of large systems, and the distributed diagonal force decomposition method, a parallel method for MD simulation.
COBISS.SI-ID: 4176922