SimulationType                Minimization
NumberOfCycles                1000
NumberOfInitializationCycles  100
PrintEvery                    1
RestartFile                   no

MaximumNumberOfMinimizationSteps 2000
RMSGradientTolerance 1e-6
MaxGradientTolerance 1e-6

Ensemble        NVT

ChargeMethod                  Ewald
Forcefield                    Local
CutOffVDW                     11.8
RemoveAtomNumberCodeFromLabel no

Framework             0
FrameworkName         ITQ-29
UseChargesFromCIFFile yes
UnitCells             2 2 2
ExternalTemperature   300.0
Movies                yes
WriteMoviesEvery      1

Component 0 MoleculeName              CO2
            MoleculeDefinition        Local
            BlockPockets              yes
            BlockPocketsFilename      ITQ-29
            FugacityCoefficient       1.0
            TranslationProbability    1.0
            RotationProbability       1.0
            ReinsertionProbability    1.0
            CreateNumberOfMolecules   1