SimulationType  MonteCarlo
NumberOfCycles  0

Forcefield      ExampleZeolitesForceField

Framework 0
FrameworkName TON
UnitCells 1 1 1

ComputePowderDiffractionPattern yes
DiffractionType Xray
DiffractionRadiationType Copper
WaveLengthType single
TwoThetaMin 1
TwoThetaMax 50
TwoThetaStep 0.02
PeakShape PseudoVoigt
PeakWidthModifierU 0.005