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HTMD: Programming Environment for Molecular Discovery

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Build Status Language Grade: Python Conda <!---Build status--->

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 for information on the full version HTMD Pro or if you need a different license.

Download HTMD

Using released versions

HTMD is distributed through conda package manager. The instructions for downloading HTMD can be found in

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:

For a User Guide (easy to start examples), please visit:

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:

Citing HTMD

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

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