Coarse-grained Intermolecular Potentials Derived from the Effective Fragment Potential: Application to Water, Benzene, and Carbon Tetrachloride

A force matching technique based on previous work by Voth and co-workers is developed and employed to coarse grain intermolecular potentials for three common solvents: carbon tetrachloride, benzene, and water. The accuracy of the force-matching approach is tested by comparing radial distribution functions (RDF) obtained from simulations using the atomistic and coarse-grained potentials. Atomistic molecular dynamics simulations were performed using the effective fragment potential method (EFP). The RDFs obtained from molecular dynamics simulations of EFPs for carbon tetrachloride, benzene and water are in a good agreement with the corresponding experimental data. The coarse-grained potentials reproduce the EFP molecular dynamics center-of-mass RDFs with reasonable accuracy. The biggest discrepancies are observed for benzene, while the coarse-graining of water and spherically symmetric carbon tetrachloride is of better quality