LAMMPS: Large scale Atomic/Molecular Massively Parallel Simulator

Warning

We are aware that the current tutorials for interfacing LAMMPS with NanoVer are incomplete (see Issue #84), and are working to resolve these problems.

Installing LAMMPS

NanoVer can interact with the LAMMPS simulation engine. If you want to use this specific feature, you need to:

  • install LAMMPS with python capabilities

  • install mpy4py:

    • conda install -c conda-forge mpi4py on Linux and MacOS

    • python -m pip install mpi4py on Windows

  • install nanover-lammps: conda install -c irl -c conda-forge nanover-lammps

Jupyter notebook tutorials

A tutorial that demonstrates how to use NanoVer to run interactive molecular dynamics simulations using LAMMPS.

  • lammps_client_server: A notebook showing how to run an interactive molecular dynamics LAMMPS simulation.