This dir contains scripts that demonstrate how to use LAMMPS as an MDI engine. LAMMPS as an engine performs the MD timestepping. The driver is a simple Python script. Every timestep the driver sends one or more commands to LAMMPS. -------------- The Script.sh file has comands to perform some very simple example runs. -------------- More complex calculations using LAMMPS as an MDI engine will typically require the use of an MDI driver. Several MDI drivers support calculations with LAMMPS, and include: Ab Initio Molecular Dynamics (AIMD) Driver: https://github.com/MolSSI-MDI/MDI_AIMD_Driver Nudged Elastic Band (NEB) Driver: https://github.com/MolSSI-MDI/MDI_NEB_Driver Metadynamics Driver: https://github.com/MolSSI-MDI/MDI_Metadynamics