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We implemented a coarse-graining procedure to construct mesoscopic models ofcomplex molecules. The final aim is to obtain better results on propertiesdepending on slow modes of the molecules. Therefore the number of particlesconsidered in molecular dynamics simulations is reduced while conserving asmany properties of the original substance as possible. We address the problemof finding nonbonded interaction parameters which reproduce structuralproperties from experiment or atomistic simulations. The approach consists ofoptimizing automatically nonbonded parameters using the simplex algorithm tofit structural properties like the radial distribution function as targetfunctions. Moreover, any mix of structural and thermodynamic properties can beincluded in the target function. Different spherically symmetric inter-particlepotentials are discussed. Besides demonstrating the method for Lennard--Jonesliquids, it is applied to several more complex molecular liquids such asdiphenyl carbonate, tetrahydrofurane, and monomers of poly(isoprene).Comment: 24 pages, 3 tables, 14 figures submitted to the Journal of Chemical  Physics (JCP

Coarse graining of nonbonded inter-particle potentials using automatic simplex optimization to fit structural properties