diff --git a/feflow/protocols/nonequilibrium_cycling.py b/feflow/protocols/nonequilibrium_cycling.py index a58e6d7..7e8a0e2 100644 --- a/feflow/protocols/nonequilibrium_cycling.py +++ b/feflow/protocols/nonequilibrium_cycling.py @@ -216,7 +216,8 @@ def _execute(self, ctx, *, state_a, state_b, mapping, settings, **inputs): # e. create the stateA System state_a_system = system_generator.create_system( state_a_modeller.topology, - molecules=list(chain(alchemical_small_mols_a.values(), common_small_mols)), + molecules=list(chain(alchemical_small_mols_a.values(), + common_small_mols.values())), ) # 2. Get stateB system @@ -229,7 +230,8 @@ def _execute(self, ctx, *, state_a, state_b, mapping, settings, **inputs): state_b_system = system_generator.create_system( state_b_topology, - molecules=list(chain(alchemical_small_mols_b.values(), common_small_mols)), + molecules=list(chain(alchemical_small_mols_b.values(), + common_small_mols.values())), ) # c. Define correspondence mappings between the two systems