Messages

[RestartInitial]

Dear Professor David:
I want to use the final configuration of GCMC adsorption as the initial configuration for MD simulation to calculate MSD. So I renamed the Restart file obtained by adsorption to RestartInitial and used the following file as input. After the simulation is completed, I did not get the corresponding MSDOrderN. Why is this? Is my input file setting correct?


SimulationType                MolecularDynamics
NumberOfCycles                1000000
NumberOfInitializationCycles  0
NumberOfEquilibrationCycles   1000000
PrintEvery                    5000
PrintPropertiesEvery          1000
RestartFile                   yes


Ensemble                  NVT
TimeStep                   0.0005

ComputeMSD                   yes
PrintMSDEvery               5000

Forcefield                    UFF-Direding
UseChargesFromCIFFile         yes
ChargeMethod                  Ewald

Framework 0
FrameworkName COF2207-8
CutOffVDW 12.8
UnitCells 1 1 1

ExternalTemperature 298
ExternalPressure 1e5

Component 0 MoleculeName             CO2
            MoleculeDefinition       TraPPE
            TranslationProbability   0.5
            RotationProbability      0.5
            ReinsertionProbability   0.5
            SwapProbability          1.0
            CreateNumberOfMolecules  0