Running GLIDE on Minerva

Screening with Glide involves the following steps:

While all these steps can be achieved using the Maestro GUI, running the screening on Minerva requires that Maestro be run on Minerva too (across the network). The procedure described here performs these tasks in the command line mode.

The above four tasks can be performed with the script fullscreen.csh. The script will execute the following steps:

Care must be taken that all steps are performed with the same version of Schrodinger software.

It is also possible to run all preparatory steps on a local workstation and use Minerva only for the Glide runs. In that case the user has to create the directory MACRO_dock_G and copy all files created by the Maestro there (including the target .mae file and the ligand library; the latter can be represented by a link). The target .mae file also has to be present where the directory MACRO_dock_G is.

The files fullscreen.csh and can be copied from /sc/hydra/projects/mezeim01b/fullscreen.

Last modified: 06/13/2020