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Article ID: 293 - Last Modified:

When trying to generate a Glide grid for a receptor with flexible hydroxyls, why do I get the following errors in the terminal when the job is launched?

FATAL mmim_handle_write_glide_setup_recep_task(): error reading flexible receptor groups ASL.
FATAL mmim_handle_write_glide_job(): error in mmim_write_glide_setup_recep_task.
FATAL mmim_handle_write(): unable to write tasks to input file.

This is a known problem in Suite 2009, and is fixed in Suite 2010. Maestro does not write the Grid Generation input file correctly when rotatable OH groups are used but no molecule is 'picked' as the ligand. Such jobs fail when launched, resulting in the above errors.

The workaround is to add a dummy atom in the active site (use the pencil on the Build toolbar) and then pick that atom as the ligand. You can still set the grid box center as you were before (using active sites residues, for instance). Also, make sure you set the grid box size manually, rather than according to the size of the picked dummy atom (the default when there is a picked ligand).

Keywords: Grid Generation, flexible, hydroxyls, rotatable groups, launch

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