ttamho / htmd

High throughput molecular dynamics simulations

HTMD main repository

HTMD (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 basic is free for non-profit organizations, like universities.

HTMD pro requires a license. Acellera provides licenses through www.acellera.com/contact.

Download HTMD

HTMD can be downloaded from www.htmd.org. If you want to use this Git repository, still download it using conda first to have all dependencies and then set PYTHONPATH to the git directory. (Installation through PyPI is experimental.)

HTMD documentation and tutorials

Documentation and tutorials of HTMD can be found on www.htmd.org. Please report bugs via GitHub Issues.

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