Dear All,
I noticed that RASPA3 does not output the Henry coefficient or the isosteric heat directly, unlike RASPA2.
Do I need to manually compute the Henry constant from the chemical potential?
Is there currently a standard way in RASPA3 to get the adsorption enthalpy at infinite dilution?
Any guidance or examples would be greatly appreciated. Thanks!
Here's my json input file:
{
"SimulationType" : "MonteCarlo",
"NumberOfCycles" : 100000,
"NumberOfInitializationCycles" : 0,
"PrintEvery" : 1000,
"ForceField" : ".",
"Systems" : [
{
"Type" : "Framework",
"Name" : "UiO-66",
"NumberOfUnitCells" : [2, 2, 2],
"ExternalTemperature" : 298.15,
"ExternalPressure": 1e5,
"ChargeMethod" : "Ewald",
"CutOff" : 14.0,
"UseChargesFrom": "CIF_File"
}
],
"Components" : [
{
"Name" : "SPCE",
"WidomProbability" : 1.0,
"CreateNumberOfMolecules" : 0
}
]
}