Coarse-grained empirical potential structure refinement : Application to a reverse aqueous micelle
Conventional atomistic computer simulations, involving perhaps up to 106 atoms, can achieve length-scales on the order of a few 10s of nm. Yet many heterogeneous systems, such as colloids, nano-structured materials, or biological systems, can involve correlations over distances up 100s of nm, perhaps even 1 μm in some instances. For such systems it is necessary to invoke coarse-graining, where sin
