Fix bug in setting pressure in MD units.
@@ -738,7 +738,7 @@ class LangevinDynamicsMove(MCMCMove):
# Set pressure, if barostat is included.
if barostat is not None:
- context.setParameter(parameter_name, thermodynamic_state.pressure)
+ context.setParameter(parameter_name, thermodynamic_state.pressure.value_in_unit_system(u.md_unit_system))
if self.reassign_velocities:
# Assign Maxwell-Boltzmann velocities.
