What does the following Glide error message mean? How do I get around it?

checkcorepos(): Core centroid is beyond tolerance 1.000000 of grid box.
%IMPACT-E (die): At line 36
%IMPACT-E: Reference structure check failed; cannot use core constraints.

The error indicates that the core molecule for core constraints is too far away from the grid center. This could happen if XGlide's mechanism for splitting the input complex into a receptor and ligand chooses the wrong ligand-size molecule as the 'ligand', causing the grid to not be centered where one would expect. Try adding an explicit ligand molecule number to the COMPLEX line of the input file and rerun with that modification.

Keywords: core centroid, Glide, core constraint error

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