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 no-profit organization 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, tutorials and forums of HTMD can be found on 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