Is it possible to select one structure from a multi-structure .mae file as receptor input for grid generation? For example, I have a Maestro file containing 100 receptor structures and I want to make a grid for structure number 50.

Glide Grid Generation must be run on a single structure (which could consist of multiple molecules). So if you have multiple receptor structures (e.g., derived from molecular dynamics), you must set up the job to run just on the specific structure of interest.

If you import the file into Maestro, the structures should appear as separate entries in the Project Table. You then can include the appropriate entry in the Workspace and set up the Grid Generation job.

To extract a single structure from a multi-structure Maestro file, you can run a command like this:

$SCHRODINGER/utilities/maesubset -n 50 multistructfile.mae > struct50.mae

Keywords: grid generation, multiple structures

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