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Article ID: 259 - Last Modified: December 4, 2010

If a VSW job includes Glide Grid Generation with a metal constraint, why does it fail with an error like "Runtime Error: glide.py: constraint 'metal1' is not defined for the grid"?

The problem is that the VSW GUI in the Suite 2009 release (Maestro 9.0) is not writing the proper keywords to the jobname.inp file, and therefore the Grid Generation job isn't creating the expected constraint. This problem is fixed in Suite 2010.

As a workaround, you should be able to add the following line:

METAL_CONSTRAINTS "metal1 atom_num"

to the GRIDGEN block of your jobname.inp file. Just replace the atom_num with the actual atom number of the metal. The VSW GUI does not always report the correct atom number for the constraint; if you have picked a ligand to exclude and this molecule is before the metal in the structure atom numbering, the reported atom number will be wrong. In this case, import the file

jobname-receptor_label.mae

into Maestro and display atom number labels in order to determine the true atom number of the metal.

Keywords: metal, constraint, grid, generation, not defined

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