diff --git a/modelling/pymod/_pipeline.py b/modelling/pymod/_pipeline.py index 0e9c1807e13425e0fdfbc6c27b499fd99a467c0c..d1a6df7e43e2a9f0dcba876884dd516628b9ad52 100644 --- a/modelling/pymod/_pipeline.py +++ b/modelling/pymod/_pipeline.py @@ -330,12 +330,11 @@ def MinimizeModelEnergy(mhandle, max_iterations=12, max_iter_sd=20, break # update model - simulation_ent = sim.GetEntity() - mhandle.model = mol.CreateEntityFromView(\ - simulation_ent.Select("peptide=true and ele!=H"), - True) + simulation_ent = _GetSimEntity(sim) + mhandle.model = mol.CreateEntityFromView(simulation_ent.Select("ele!=H"), + True) # return model with hydrogens - return mol.CreateEntityFromView(simulation_ent.Select("peptide=true"), True) + return simulation_ent def CheckFinalModel(mhandle): '''Performs samity checks on final models and reports problems.