抄録
Renormalization molecular dynamics method (RMD) is one of coarse-grained molecular dynamics methods to overcome limitations of calculation cost. The number of molecules is compressed by applying renormalization group conversion to the Hamiltonian, and simulations are possible at any scales by controlling the number of conversions. The main advantage of this method is that there is no need to remake the inter-molecular potential function of new coarse-grained molecules. By using this method, however, we cannot simulate hybrid systems that include molecules at different scales. In this study, we propose a simple scheme to perform hybrid molecular simulations with MD and RMD. In this method, we find the nearest N MD molecules from each RMD molecule and define them as closest MD molecules. We place a virtual RMD molecule at the center of gravity of the closest MD molecules, and calculate the interaction force between RMD and virtual RMD molecules. To test our method, we applied MD, RMD and MD-RMD Hybrid simulation methods to argon liquid and gas. Then, we calculated radial distribution function and viscosity, and compared the results. The results of the MD-RMD hybrid were similar to those of all-atom MD, and the simulation time was shortened to 1/4.
