Maria C. Lesniewski

Progress toward a Better BOCS: Systematic Coarse-Graining with Local Density Potentials

Abstract We introduce version 5.0 of the bottom-up open-source coarse-graining software (BOCS) package. BOCS employs the force-matching variational principle to parametrize potentials for coarse-grained (CG) models directly from atomically detailed simulations. BOCS version 5.0 s...