Remove redundant/incorrect assignment of sampler states box vectors.
@@ -577,12 +577,6 @@ class MultiStateSampler(object):
# Deep copy sampler states.
self._sampler_states = [copy.deepcopy(sampler_state) for sampler_state in sampler_states]
- # Make sure all sampler states have box vectors defined; add dummies if needed.
- default_box_vectors = thermodynamic_states[0].system.getDefaultPeriodicBoxVectors()
- for sampler_state in self._sampler_states:
- if sampler_state.box_vectors is None:
- sampler_state.box_vectors = default_box_vectors
-
# Set initial thermodynamic state indices if not specified
if initial_thermodynamic_states is None:
initial_thermodynamic_states = self._default_initial_thermodynamic_states(thermodynamic_states,
