Knowledge Base

Running a Glide job with expanded sampling and constraints fails. Why is this, and what can I do about it?

Expanded sampling was primarily intended for docking of fragments, to ensure that they were not filtered out prematurely. There are several ways of working around this problem:

  • Turn off expanded sampling in the Settings - Advanced Settings dialog box. Expanded sampling is usually not necessary for ligand docking. You can use the number of initial poses and energy window to increase the sampling instead, if more sampling is important.

  • Apply constraints after docking rather than during docking, by selecting Test constraint satisfaction only after docking in the Constraints tab.

  • Reduce the number of ways that constraints can be satisfied by requiring more of the constraints (allowing fewer optional constraints).

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