When the primarydock app is run with the TAAR8 test config file and the --movie option, the ligand's N7 atom can be seen repeatedly pulling away from the Asp201 residue. This should never happen, since the intermolecular conformer search always keeps changes that make binding energy more favorable and rejects changes that result in less favorable energy, and increasing the distance between N7 and D201 results in less energetic favorability. Therefore, something is violating the principle of keeping only improvements and discarding undesired motions of molecules.
When the primarydock app is run with the TAAR8 test config file and the
--movieoption, the ligand's N7 atom can be seen repeatedly pulling away from the Asp201 residue. This should never happen, since the intermolecular conformer search always keeps changes that make binding energy more favorable and rejects changes that result in less favorable energy, and increasing the distance between N7 and D201 results in less energetic favorability. Therefore, something is violating the principle of keeping only improvements and discarding undesired motions of molecules.