Computation and Simulation

Materials design requires connecting chemical information at the atomic scale to properties at the macroscale. Oftentimes, knowledge about mesoscale structures is the critical missing link that can provide insight and understanding into the inner workings of a material. At BioPACIFIC MIP we have developed computational tools and experience providing this missing information.

Click through to explore in-house tools that perform systematic coarse-graining of atomically-detailed molecular dynamics models into coarser, computationally efficient molecular models that can then predict self-assembly, materials mesoscale structure, and phase behaviors that are inaccessible to all-atom simulations but possible to directly calculate using field-theoretic tools. You can also explore case studies and key considerations for building accurate coarse-grained solutions.