Extending parallel scalability of LAMMPS and multiscale reactive molecular simulations

Conducting molecular dynamics (MD) simulations involving chemical reactions in large-scale condensed phase systems (liquids, proteins, fuel cells, etc...) is a computationally prohibitive task even though many new ab initio based methodologies (i.e., AIMD, QM/MM) have been developed. Chemical processes occur over a range of length scales and are coupled to slow (long time scale) system motions, which make adequate sampling a challenge. Multistate methodologies, such as the multistate empirical valence bond (MS-EVB) method, which are based on effective force fields, are more computationally efficient and enable the simulation of chemical reactions over the necessary time and length scales to properly converge statistical properties.