Open-Source Molecular Modeling Software in Chemical Engineering Focusing
on the Molecular Simulation Design Framework
Abstract
Molecular simulation has emerged as an important sub-field of chemical
engineering, due in no small part to the leadership of Keith Gubbins. A
characteristic of the chemical engineering molecular simulation
community is the commitment to freely share simulation codes and other
key software components required to perform a molecular simulation under
open-source licenses and distribution on public repositories such as
GitHub. Here we provide an overview of open-source molecular modeling
software in Chemical Engineering, with focus on the Molecular Simulation
Design Framework (MoSDeF). MoSDeF is an open-source Python software
stack that enables facile use of multiple open-source molecular
simulation engines, while at the same time ensuring maximum
reproducibility.