htmd
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说明： HTMD：分子发现编程环境，
(HTMD: Programming Environment for Molecular Discovery,)
文件列表:
COMPILING.md (378, 2024-01-03)
COPYRIGHTS.txt (2054, 2024-01-03)
HTMD_LICENCE.txt (2857, 2024-01-03)
MANIFEST.in (107, 2024-01-03)
Makefile (229, 2024-01-03)
doc/ (0, 2024-01-03)
doc/Makefile (3754, 2024-01-03)
doc/gethtmdtag.py (602, 2024-01-03)
doc/source/ (0, 2024-01-03)
doc/source/adaptive.rst (1063, 2024-01-03)
doc/source/building.rst (803, 2024-01-03)
doc/source/clustering.rst (774, 2024-01-03)
doc/source/developers/ (0, 2024-01-03)
doc/source/developers/contributor_agreement.md (6736, 2024-01-03)
doc/source/developers/guidelines.rst (3306, 2024-01-03)
doc/source/developers/howto.rst (1703, 2024-01-03)
doc/source/developers/signed_agreements/ (0, 2024-01-03)
doc/source/developers/signed_agreements/ismaelresp.pdf (700167, 2024-01-03)
doc/source/developers/signed_agreements/jeiros.pdf (544933, 2024-01-03)
doc/source/developers/signed_agreements/samlanning.pdf (426059, 2024-01-03)
doc/source/developers/versioning.rst (4848, 2024-01-03)
doc/source/dimreduction.rst (629, 2024-01-03)
doc/source/documentation.rst (598, 2024-01-03)
doc/source/index.rst (1147, 2024-01-03)
doc/source/installation.rst (1302, 2024-01-03)
doc/source/modules.rst (49, 2024-01-03)
doc/source/molecule.rst (1027, 2024-01-03)
doc/source/projections.rst (1833, 2024-01-03)
doc/source/simulation.rst (1952, 2024-01-03)
doc/source/tutorials.rst (1055, 2024-01-03)
doc/source/userguide/ (0, 2024-01-03)
doc/source/userguide/adaptive-sampling-explained.rst (6103, 2024-01-03)
... ...
[](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)
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