Accelerating Water Molecular Simulation with RMD

Molecular Dynamics method(MD) has been used for simulations of the structure and dynamics of soft matter, biological molecules, fluid and more. However, the calculation cost has been a major bottleneck. Coarse-grained molecular dynamics is one of the most popular methods to accelerate the simulation, and this method is especially used for simulations of biological molecules. Though water is usually used as the solvent in the simulation of biological molecules, it takes a lot of computational cost to simulate the water because of its coulomb force and three-dimensional structure. In this study, we propose the new coarse-grained method for water molecular simulation based of Renormalization Molecular Dynamics method(RMD). We derive the radial distribution functions at 298[K] and at 220[K] to compare with results of all-atom MD. Then, we got similar results with all-atom MD simulation and it was 24 times faster than all-atom MD.