HTMD main repository
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 is free for academia.
For commerial use, Acellera provides licenses through https://www.acellera.com/contact/.
Download HTMD
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.
HTMD documentation, tutorials and forums.
Documentation, tutorials and forums of HTMD can be found on www.htmd.org.
Citing HTMD
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 http://pubs.acs.org/doi/abs/10.1021/acs.jctc.6b00049