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High throughput molecular dynamics (HTMD)

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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.

## Licensing 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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