components for the MuMMI software release

Abstract

The Department of Energy and the National Cancer Institute have developed new software for conducting multi-scale simulations of complex systems. This software, called the Multiscale Machine-Learned Modeling Infrastructure (MuMMI), couples simulations on three spatial scales to study slow, large-scale reorganizations of biomolecular systems with the speed of continuum and coarse-grained models while revealing selected interactions at full atomic precision. In these simulations, coarse-to-fine model conversions are used to spawn relevant fine-scale simulations along chosen order parameters, and fine-to-coarse feedback is used to iteratively improve the accuracy and multi-scale consistency of coarse-scale and continuum simulations. The complete MuMMI framework will be reviewed and released as open-source software by Lawrence Livermore National Laboratory. This review covers a subset of the MuMMI components that were developed exclusively at the Los Alamos National Laboratory.