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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
    }
  ]
}