The following examples are currently available in this repository:
- Docking a molecule to AFI zeolite: one molecule is docked to AFI using the Voronoi batch docker.
- Docking TMAda+ to CHA zeolite: one molecule is docked to CHA with Voronoi (sequential) and Monte Carlo dockers.
- Docking triethylamine to MOR zeolite: several triethylamine molecules are docked to MOR zeolite with Voronoi batch docker.
- Docking benzene to MOF-5: several benzene molecules are docked to MOF-5 using the Voronoi batched docker. The MOF-5 structure was retrieved from the Cambridge Structural Database (ID SAHYIK)
- Docking water to a Ni(111) surface: one water molecule is docked to a Ni(111) surface using the Gaussian target fitness function. The Ni(111) surface structure was retrieved from the Materials Project (ID mp-23)
- Docking Diethylbenzenium cation (DEB+) into an acid UTL zeolite: One DEB+ molecule is docked to a UTL framework containing one Al atom, hence 4 acid sites. The minimmum cation-anion fitness ensures a close positioning of the docked molecule with respect to the acid sites of the host.
Each example has a job.sh script file showing how to run the docker.