HTMD: Programming Environment for Molecular Discovery
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.
Using released versions
HTMD is distributed through conda package manager. The instructions for downloading HTMD can be found in https://software.acellera.com/download.html.
Using this repository
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.
HTMD Documentation and User Guide
For HTMD Documentation, please visit: https://software.acellera.com/docs/latest/htmd/api.html.
For a User Guide (easy to start examples), please visit: https://software.acellera.com/docs/latest/htmd/userguide.html
Support and Development
Please report bugs via GitHub Issues.
HTMD is an open-source software and we welcome contributions from the community. For more information on how to contribute to HTMD, please visit: https://software.acellera.com/docs/latest/htmd/developers/howto.html
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