Dear Dr. Dubbeldam,
I am trying a 3 box Gibbs ensemble MC simulation in 2 components.
I set Box0 to the solution phase, Box1 to the vapor phase transfer medium, and Box2 to the adsorbed phase (MOF).
As an initial state, I filled only Box0 or Box0 and Box1 with molecules.
Then, I performed an adsorption simulation.
However, the molecules did not move to Box2 and the amount of adsorption was 0.
How can I solve this problem?
Also, how can I get the molecules to adsorb from Box0 to Box2 through Box1?
The actual calculation conditions are as follows:
SimulationType MonteCarlo
NumberOfCycles 100000
NumberOfInitializationCycles 10000
PrintEvery 500
Forcefield local
ChargeMethod Ewald
EwaldPrecision 1e-6
CutOff 12.0
RemoveAtomNumberCodeFromLabel no
Box 0
BoxLengths 30 30 30
BoxAngles 90 90 90
ExternalTemperature 298.0
GibbsVolumeChangeProbability 0.1
Box 1
BoxLengths 30 30 30
BoxAngles 90 90 90
ExternalTemperature 298.0
GibbsVolumeChangeProbability 0.1
Framework 2
FrameworkName IRMOF-74
UnitCells 1 1 4
HeliumVoidFraction 0.709329
ExternalTemperature 298.0
UseChargesFromCIFFile yes
Component 0 MoleculeName 5FU
MoleculeDefinition local
IdealGasRosenbluthWeight 1.03
TranslationProbability 0.5
RotationProbability 0.5
ReinsertionProbability 0.5
GibbsSwapProbability 1.0
CreateNumberOfMolecules 50 0 0
Component 1 MoleculeName CH3OH
MoleculeDefinition local
IdealGasRosenbluthWeight 1.01
TranslationProbability 0.5
RotationProbability 0.5
ReinsertionProbability 0.5
GibbsSwapProbability 1.0
CreateNumberOfMolecules 400 0 0
Sincerely,
Imaeda
You will need to some code modifcations to make this work. Create 3 systems and specify the moves between the boxes of choice.
Dear Dr. Dubbeldam,
Many thanks for your response.
If I create 3 systems and specify the moves between the boxes of choice, what part of the code do I need to change?
Sincerely,
Imaeda
It would require reading the code and understanding the flow of the code.
In general "monte_carlo.c" is the start-point for Monte Carlo. It setups the systems and selection of moves etc.
The MC-moves themselves are in "mc_moves.c" which makes use of the routines to compute the energies in the various files like "framework_energy.c", "inter_energy.c", and "internal_energy.c".