Fix Do not randomly displace/rotate ligand with Boresch restraint
@@ -1744,7 +1744,9 @@ class ExperimentBuilder(object):
restraint = None
# Create MCMC moves and sampler. Apply MC rotation displacement to ligand.
- if len(topography.ligand_atoms) > 0:
+ # We don't try displacing and rotating the ligand with a Boresch restraint
+ # since the attempts would likely always fail.
+ if len(topography.ligand_atoms) > 0 and not isinstance(restraint, restraints.Boresch):
move_list = [
mmtools.mcmc.MCDisplacementMove(displacement_sigma=exp_opts['mc_displacement_sigma'],
atom_subset=topography.ligand_atoms),
