Task-parallel message passing interface implementation of Autodock4 for docking of very large databases of compounds using high-performance super-computers. B. Collignon, R. Schulz, J.C. Smith and J. Baudry J. Comput. Chem. (2011) 32 (6): 1202–1209
Our high-throughput screening process, as described in the above publication, has been modified and improved in the following ways by Sally R. Ellingson.
- Developed parallel predocking process to prepare files for screening
- Developed more efficient postdocking analysis process
- Developed processes to identify unexpected errors in the result files of autodock4.lga.MPI
- Developed miscellaneous scripts to help with a high-throughput screening
The tutorial is written by Sally R. Ellingson (
sellings@utk.edu). It gives instructions to set-up and run a high-throughput screening with autodock4.lga.MPI on Jaguar(XK6) and Lens, including all of the modifications made since the above publication.
List of files:
