Dear Prof.Dubbeldum
I had calculate adsorption for a binary mixture using GCMC and there was no warning about net charge. After that I calculated self diffusivity for this mixture by the same input files and using following code. But in my output folder there was net charge warning (the net charge is not zero). What is the reason? I will be happy if you guide me.
SimulationType MolecularDynamics
NumberOfCycles 10000000
NumberOfInitializationCycles 10000
NumberOfEquilibrationCycles 10000
PrintEvery 5000
RestartFile NO
ContinueAfterCrash yes
WriteBinaryRestartFileEvery 500
Ensemble NVT
UseChargesFromCIFFile yes
CutOff 12.0
TimeStep 0.0005 # (ps)
Forcefield Local
EwaldPrecision 1e-6
Framework 0
FrameworkName Framework_0_final_1_1_1
UnitCells 3 3 1
ExternalTemperature 300.0
ComputeMSD yes
WriteMSDEvery 1000
SampleMSDEvery 1000
ComputeIndividualMSD yes
NumberOfBlockElementsMSD 100
ComputeEnergyHistogram yes
EnergyHistogramEvery 1000
EnergyHistogramSize 1000
Movies yes
WriteMoviesEvery 1000
Component 0 MoleculeName propane
StartingBead 0
MoleculeDefinition local
MolFraction 0.1
IdealGasRosenbluthWeight 1.0
TranslationProbability 1.0
RotationProbability 1.0
RegrowProbability 1.0
CreateNumberOfMolecules 21
Component 1 MoleculeName propene
StartingBead 0
MoleculeDefinition local
MolFraction 0.9
IdealGasRosenbluthWeight 1.0
TranslationProbability 1.0
RotationProbability 1.0
RegrowProbability 1.0
CreateNumberOfMolecules 104
