Hybrid approaches to coarse-graining using the VOTCA package: Liquid hexane

摘要

Several systematic coarse-graining techniques have been developed in recent years. The method of choice depends on the system of interest and the properties to be reproduced. We present three hybrid schemes to combine force-matching and Boltzmann inversion. The methods are tested on liquid hexane and the results are compared to iterative Boltzmann inversion. All approaches can easily be extended to mixtures of molecules and provide insight for parametrizing building blocks of bigger molecules. An implementation is provided in the VOTCA package which is available under an open source software license.