diff --git a/Yank/experiment.py b/Yank/experiment.py index cdf4abcc..e39794b6 100644 --- a/Yank/experiment.py +++ b/Yank/experiment.py @@ -280,7 +280,9 @@ def create_alchemical_phase(self): checkpoint_interval = self.options['checkpoint_interval'] # Get the solute atoms if self.options['store_solute_trajectory']: - solute_atoms = self.topography.solute_atoms + # "Solute" is basically just not water. Includes all non-water atoms and ions + # Topography ensures the union of solute_atoms and ions_atoms is a null set + solute_atoms = self.topography.solute_atoms + self.topography.ions_atoms if checkpoint_interval == 1: logger.warning("WARNING! You have specified both a solute-only trajectory AND a checkpoint " "interval of 1! You are about write the trajectory of the solute twice!\n"