We use a new configuration-based version of linear response theory to efficiently solve self-consistent mean field equations relating an effective single particle potential to the induced density. The versatility and accuracy of the method is illustrated by applications to dewetting of a hard sphere solute in a Lennard-Jones fluid, the interplay between local hydrogen bond structure and electrostatics for water confined between two hydrophobic walls, and to ion pairing in ionic solutions. Simulation time has been reduced by more than an order of magnitude over previous methods.
Download