README.md

MoSDeF Workflows -- A collection of sample workflows using MoSDeF tools

The Molecular Simulation Design Framework (MoSDeF) tools support a wide range of simulation engines, including Cassandra, GPU Optimized Monte Carlo (GOMC), GROMACS, HOOMD-blue, and Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS). MoSDeF tools facilitate simulation reproducibility across the various simulation engines, thus lowering the barrier of entry to replicate, continue, or advance existing research. Additionally, the framework supports plethora of diverse systems, allowing large-scale screening of chemicals and materials using Signac to manage the simulations and data.

The MoSDeF software is comprised the following major packages:

• mBuild -- A hierarchical, component based molecule builder
• foyer -- A package for atom-typing as well as applying and disseminating forcefields
• GMSO -- Flexible storage of chemical topology for molecular simulation