HTMD (high-throughput molecular dynamics) is a programmable, extensible platform written in Python. It provides a complete workspace for simulation-based discovery through molecular simulations while aiming to solve the data generation and analysis problem as well as increase reproducibility.

HTMD basic is free for non-profit organizations, like universities.

HTMD pro requires a license. Acellera provides licenses through https://www.acellera.com/contact/.

HTMD can be downloaded from www.htmd.org. If you want to use this git repository, still download it using conda first to have all dependencies and then set PYTHONPATH to the git directory.

Documentation and tutorials of HTMD can be found on https://www.htmd.org.

If you use HTMD in your publication please cite:

HTMD: High-throughput molecular dynamics for molecular discovery Stefan Doerr, Matthew J. Harvey, Frank Noé, and Gianni De Fabritiis Journal of Chemical Theory and Computation doi: 10.1021/acs.jctc.6b00049