autodock-vina¶

Description¶

AutoDock Vina (Vina) is one of the docking engines in the AutoDock Suite, together with AutoDock4 (AD4), AutoDockGPU, AutoDockFR, and AutoDock-CrankPep, and arguably among the most widely used and successful docking engines. The reasons for this success are mostly due to its ease of use and its speed (up to 100x faster than AD4), when compared to the other docking engines in the suite and elsewhere, as well as being open source.

Environment Modules¶

Run module spider autodock-vina to find out what environment modules are available for this application.

Environment Variables¶

HPC_AUTODOCKVINA_DIR - installation directory
HPC_AUTODOCKVINA_BIN - executable directory

Citation¶

If you publish research that uses {{#var:app}} you have to cite it as follows:

Eberhardt, J., Santos-Martins, D., Tillack, A.F., Forli, S. (2021). AutoDock Vina 1.2.0: New Docking Methods, Expanded Force Field, and Python Bindings. Journal of Chemical Information and Modeling.

Trott, O., & Olson, A. J. (2010). AutoDock Vina: improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading. Journal of computational chemistry, 31(2), 455-461.<!-- END INCLUDE -->

Categories¶

biology