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https://github.com/Acellera/htmd
HTMD: Programming Environment for Molecular Discovery
https://github.com/Acellera/htmd
automate drug-discovery htmd molecular-simulations
Last synced: about 1 month ago
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HTMD: Programming Environment for Molecular Discovery
- Host: GitHub
- URL: https://github.com/Acellera/htmd
- Owner: Acellera
- License: other
- Created: 2015-09-26T06:06:54.000Z (almost 9 years ago)
- Default Branch: master
- Last Pushed: 2024-05-10T10:01:28.000Z (about 2 months ago)
- Last Synced: 2024-05-11T08:34:09.078Z (about 2 months ago)
- Topics: automate, drug-discovery, htmd, molecular-simulations
- Language: Rich Text Format
- Homepage: https://software.acellera.com/docs/latest/htmd/index.html
- Size: 273 MB
- Stars: 249
- Watchers: 19
- Forks: 58
- Open Issues: 19
-
Metadata Files:
- Readme: README.md
Lists
- awesome-python-chemistry - HTMD - High-Throughput Molecular Dynamics: Programming Environment for Molecular Discovery. (Simulations)
- awesome-python-chemistry - HTMD - High-Throughput Molecular Dynamics: Programming Environment for Molecular Discovery. (Simulations)
- top-life-sciences - **Acellera/htmd** - discovery`, `htmd`, `molecular-simulations`<br><img src='https://github.com/HubTou/topgh/blob/main/icons/gstars.png'> 250 <img src='https://github.com/HubTou/topgh/blob/main/icons/forks.png'> 58 <img src='https://github.com/HubTou/topgh/blob/main/icons/code.png'> Rich Text Format <img src='https://github.com/HubTou/topgh/blob/main/icons/license.png'> Other <img src='https://github.com/HubTou/topgh/blob/main/icons/last.png'> 2024-06-07 15:24:26 | (Ranked by starred repositories)
README
[](https://dev.azure.com/stefdoerr/htmd/_build/latest?definitionId=3&branchName=master)
[](https://anaconda.org/acellera/HTMD)
# HTMD: Programming Environment for Molecular Discovery
[HTMD](https://www.htmd.org) (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
[www.acellera.com/contact](https://www.acellera.com/contact/) 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
[https://software.acellera.com/htmd/installation.html](https://software.acellera.com/htmd/installation.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/htmd/api.html](https://software.acellera.com/htmd/api.html).
For a User Guide (easy to start examples), please visit:
[https://software.acellera.com/htmd/tutorials.html](https://software.acellera.com/htmd/tutorials.html)
## Support and Development
Please report bugs via [GitHub Issues](https://github.org/acellera/htmd/issues).
HTMD is an open-source software and we welcome contributions from the community.
## 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](http://pubs.acs.org/doi/abs/10.1021/acs.jctc.6b00049)