HTMD (acronym for 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 Community Edition is free to use for non-profit work. Contact Acellera www.acellera.com/contact for information on the full version HTMD Pro or if you need a different license.

HTMD is distributed through conda package manager. The instructions for downloading HTMD can be found in https://software.acellera.com/htmd/installation.html.

If you want to use this repository, we recommend to still download a released version of HTMD to have all dependencies and then set PYTHONPATH to the git directory.

For HTMD Documentation, please visit: https://software.acellera.com/htmd/api.html.

For a User Guide (easy to start examples), please visit: https://software.acellera.com/htmd/tutorials.html

Please report bugs via GitHub Issues.

HTMD is an open-source software and we welcome contributions from the community.

If you use HTMD in your publication please cite:

Stefan Doerr, Matthew J. Harvey, Frank Noé, and Gianni De Fabritiis. HTMD: High-throughput molecular dynamics for molecular discovery. Journal of Chemical Theory and Computation, 2016, 12 (4), pp 1845–1852. doi:10.1021/acs.jctc.6b00049