The multiscale coarse-graining method. IV. Transferring coarse-grained potentials between temperatures

摘要

This work develops a method for the construction of multiscale coarse-grained (MS-CG) force fields at different temperatures based on available atomistic data at a given reference temperature. The validity of this theory is demonstrated numerically by applying it to construct MS-CG models of the Lennard-Jones liquid and simple point charge water model systems.