Creating a Coarse-Grain Interaction Potential from All-Atom Simulation Data

The aim of the task was to use radial distribution functions (RDF) derived from classical molecular dynamics simulations to generate a coarse-grain interaction potential and compare it to an all-atom potential. Coarse grained models offer efficient ways to simulate systems whose properties lie at the mesoscale, which therefore cannot be represented by full atomistic models or continuum theory. The potential is applied to the molecular dynamics simulations of the coarse grained representation of molecules so as to see how successful the potential is in capturing the underlying physics. The species which have been taken into account were the ethanol (ETH) and trifluoroethanol (TFE) species.