Unit in the openmm_relax function

[TangYiChing]

Hi,

It seems that the openmm's Simulation.minimizeEnergy() method has a default unit set to kilojoule/model, while kilocalories_per_mole was used at the beginning of the openmm_relax function in the script relax. py. What would you suggest to make sure the units are consistent?

minimizeEnergy(tolerance=Quantity(value=10.000000000000004, unit=kilojoule/mole), maxIterations=0)

ref: (http://docs.openmm.org/7.3.0/api-python/generated/simtk.openmm.app.simulation.Simulation.html)