[Users-list] List of energy terms in Glue docking

[Lars Olsen]

Hi, 

 

In section 41.7 in the manual, different interaction energies (Ligand-Target
Enthalpic interaction energy and Water bridges between Ligand and Target,
Penalty for displacing pre-bound waters from Target, etc.) between Probe
Molecule and Target are shown. I can't find these energies in any output
file when I use Glue for docking. In what output-file can I see these
energies ? Was it not possible to determine these for a protein-ligand
complex in previous versions of Grid ?

 

Thanks in advance

Lars

 

 

 

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