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Article ID: 632 - Last Modified:

Can one set ligand-atom positional constraints in IFD?

This is not currently possible: you are restricted to HBond and metal constraints. One thing you can do is to run the initial Glide docking step outside of the IFD workflow, using positional constraints, then use the generated pose viewer file as input to a command-line IFD job. Remember to change the input for the Glide job so that it mimics the settings in the IFD panel. This will still not give you a positional constraint in the final docking stage of the IFD workflow, of course, but it should give you a result that is close.

Keywords: ifd, positional constraint

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