Prime MM-GBSA Output

The output Maestro structure file, which is compressed by default, includes a number of properties. Energy properties are calculated for the complex (E_complex), the ligand (E_ligand), and the receptor (E_receptor), and strain energies can be calculated for the ligand and the receptor. Breakdowns of the energy into its contributions are also written out (see Prime Energy Properties for more information).

The default file type is a pose-viewer file, except if the receptor is treated flexibly in a run started from Maestro, when the file contains complexes rather than a receptor and ligands.

The binding energy is calculated according to the equation:

DG bind = E_complex(minimized) - E_ligand(minimized) -E_receptor(minimized)