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 is free for academia.
For commerial use, Acellera provides licenses through https://www.acellera.com/contact/.
HTMD can be downloaded from www.htmd.org.
Documentation, tutorials and forums of HTMD can be found on www.htmd.org.
If you use HTMD in your publication please cite:
HTMD: High-throughput molecular dynamics for molecular discovery Stefan Doerr, Matthew J. Harvey, Frank Noé, and Gianni De Fabritiis Journal of Chemical Theory and Computation DOI: 10.1021/acs.jctc.6b00049 http://pubs.acs.org/doi/abs/10.1021/acs.jctc.6b00049