I would like to computeindividual MSD of Xe and CO2 at 298 K. why msd file was not produced with this input?
SimulationType MolecularDynamics
NumberOfCycles 500000
NumberOfInitializationCycles 10000
NumberOfEquilibrationCycles 100000
PrintEvery 5000
RestartFile no
ContinueAfterCrash no
WriteBinaryRestartFileEvery 10000
Ensemble NVT
Forcefield GenericMOFs
CutOffVDW 10
CutOffCoulomb 25
ChargeMethod Ewald
UseChargesFromCIFFile yes
Framework 0
FrameworkName LIXWAR_clean
UnitCells 2 2 2
HeliumVoidFraction 0.52415
FlexibleFramework no
ExternalTemperature 298
ExternalPressure 1e4
TimeStep 0.001
ComputeMSD yes
WriteMSDEvery 5000
SampleMSDEvery 5000
ComputeIndividualMSD yes
ComputeEnergyHistogram yes
EnergyHisogramEvery 1000
EnergyHistogramSize 100
Movies yes
WriteMoviesEvery 10000
Component 0 MoleculeName xenon
MoleculeDefinition Generic
MolFraction 0.8
TranslationProbability 0.5
ReinsertionProbability 0.5
SwapProbability 1.0
IdentityChangeProbability 1.0
NumberOfIdentityChanges 2
IdentityChangesList 0 1
CreateNumberOfMolecules 16
Component 1 MoleculeName CO2
MoleculeDefinition Generic
MolFraction 0.2
TranslationProbability 0.5
RotationProbability 0.5
ReinsertionProbability 0.5
SwapProbability 1.0
IdentityChangeProbability 1.0
NumberOfIdentityChanges 2
IdentityChangesList 0 1
CreateNumberOfMolecules 8
I met the same problem. How to solve it?
Are you using the official version from https://github.com/iraspa/raspa2 ?
Versions by other people (not us) via python-use reportedly can show this issue.
If so, check that it actually writes output by running MUCH shorter (10 cycles) and check all the output.
In the output-file it should say whether it computes MSD or not.