Multicentered Gaussian-based potentials for coarse-grained polymer simulations:: Linking atomistic and mesoscopic scales

A new analytical form for bond and angle potentials suitable for obtaining mesoscale effective force fields from target distributions is reported. Applications to realistic coarse-grained models of atactic polystyrene and polyamide-6,6 are described. The potential optimization procedure, despite its simplicity, allows the accurate reproduction of the target atomistic distributions. The procedure has been validated for both bond and angle potentials. Nonbonded numerical potentials have been optimized by pressure-corrected iterative Boltzmann inversion. Thus, the proposed coarse-graining strategy consists of hybrid analytical and numerical contributions to the mesoscale polymer force field. (c) 2005 Wiley Periodicals, Inc.