DL_POLY is a general purpose classical molecular dynamics (MD) simulation software developed at Daresbury Laboratory since 1992. Over the years has been transformed from a replicated memory code to a distributed memory one. It can be built in serial form or parallel form via MPI. See instructions below on how to build and contribute.
- Build instructions
- Build instructions for Archer2
- Coding style
- Contribution workflow and the review process
- Documentation
More info:
- W. Smith, T.R. Forester Computer Physics Communications, 79, 52-62 (1994), https://doi.org/10.1016/0010-4655(94)90229-1
- W. Smith, T.R. Forester Computer Physics Communications, 79, 63-77 (1994), https://doi.org/10.1016/0010-4655(94)90230-5
- I.T. Todorov, W. Smith, K. Trachenko & M.T. Dove J. Mater. Chem., 16, 1911-1918 (2006), https://doi.org/10.1039/B517931A
- Martyn F. Guest, Alin M. Elena & Aidan B. G. Chalk Molecular Simulation (2019), https://doi.org/10.1080/08927022.2019.1603380
- Extra info on building and distro binaries
- Exercises with dlpoly-py
- Tutorials
- Python companion helper
Main support channels are the mailing list and matrix room, be sure you check the archive before you start.