Hi,

I am trying to go for stand-alone calculation of the binding energy between a small molecule and a protein using CHARMm software. As CHARMm is a command line based software which allows scripts, I would like to know if there is a script available that allows the docking and calculation of deltaG as well as the binding energy between a given ligand (structure = input) and a protein (e.g. from a PDB file)?

I would be very happy if someone could provide a script for docking that applies for any given ligand and protein, as I am trying to screen many pairs of ligand-protein.

Maybe there is an alternative software that does the job with the same quality of the output but is easier to use?

Many thanks for your help, support and suggestions.

Best,

Tobias