SimulationType                PSD
NumberOfCycles                50000
NumberOfInitializationCycles  0
PrintEvery                    1000

Forcefield                    Local
CutOff                        11.8

Framework                     0
FrameworkName                 ITQ-29
RemoveAtomNumberCodeFromLabel yes
UseChargesFromCIFFile         yes
UnitCells                     2 2 2
ExternalTemperature           298.0

PSDProbeDistance       Sigma
WritePSDHistogramEvery 100
PSDHistogramSize       2500
PSDRange               10.0

Component 0 MoleculeName         methane
            MoleculeDefinition   Local
            BlockPockets         yes
            BlockPocketsFilename ITQ-29