SimulationType                MD
NumberOfCycles                50000000000000
NumberOfInitializationCycles  20000
NumberOfEquilibrationCycles   50000
PrintEvery                    100000
PrintPropertiesEvery          100000

Ensemble                      NVT

Forcefield                    Local
CutOffVDW                     11.8

Framework                     0
FrameworkName                 ITQ-29
RemoveAtomNumberCodeFromLabel yes
UseChargesFromCIFFile         yes
UnitCells                     2 2 2
HeliumVoidFraction            0.401506
ExternalTemperature           300.0
ExternalPressure              0.0

ComputeMSD yes
PrintMSDEvery 100000

ComputeRDF yes
WriteRDFEvery 100000
RDFHistogramSize 300
RDFRange 10.0

ComputeVACF yes
WriteVACFEvery 100000

ComputeVACFConventional yes
WriteVACFConventionalEvery 100000

Component 0 MoleculeName              methane
            MoleculeDefinition        Local
            BlockPockets              yes
            BlockPocketsFilename      ITQ-29
            IdealGasRosenbluthWeight  1.0
            FugacityCoefficient       1.0
            TranslationProbability    1.0
            ReinsertionProbability    1.0
            CreateNumberOfMolecules   64