diff --git a/openmmml/mlpotential.py b/openmmml/mlpotential.py index 51ed8cf..800ece8 100644 --- a/openmmml/mlpotential.py +++ b/openmmml/mlpotential.py @@ -299,6 +299,8 @@ def createMixedSystem(self, internalNonbonded.addPerBondParameter('chargeProd') internalNonbonded.addPerBondParameter('sigma') internalNonbonded.addPerBondParameter('epsilon') + if force.usesPeriodicBoundaryConditions(): + internalNonbonded.setUsesPeriodicBoundaryConditions(True) numParticles = system.getNumParticles() atomCharge = [0]*numParticles atomSigma = [0]*numParticles