Messages

All atom-types need to be defined in the 'pseudo_atoms.def', so 'c', 'c3', 'hc', but also all atoms of the probe molecule.
Next define LJ parameters all of these for 'force_field_mixing_rules.def'.
The mixing rules with the be used to computed cross-interactions between all of the atoms.

You seems to have placed them in 'force_field.def' which is means to overwrite interactions for systems where mixing rules are not applicable. But these are no interactions defined then between {'c', 'c3', 'hc'} and all of the adsorbate atoms of the probe molecules.

Did you define the forcefield for your framework atoms?
(i.e. all Lennard-Jones parameters for all your atom types, and all the charges)

With
grep RestrictMovesToCylinder *.c
you can see the files where it is used. Input is in 'input.c'.

So something like:
RestrictMovesToCylinder yes
Cylinder 0
CylinderCenter 0.5 0.5 0.5
CylinderRadius 3.0
CylinderDirection X

It is used in molecule.c
(grep RestrictCylinderDirection *.c)
In the routine:
int ValidCartesianPoint(int i, POINT pos);

'Molecules per unit cell' is the the number of molecules in the 1x1x1 system.
Often experiments uses mol/kg. RASPA prints out als other units like mg/g.

It has 4 sites, the O, 2 H, and a dummy site often called 'M'.

0 O        0.0                  0.0           0.0
1 H       -0.7569503272  0.0          -0.5858822766
2 H        0.7569503272  0.0          -0.5858822766
3 M        0.0                  0.0          -0.15

In equilibrium, adsorbates and adsorbents in a single system have the same temperature.
In state-state, systems with temperature gradients are used for example to compute thermal conductivity.

Use standard unix utilities like 'grep' for that:
grep -i FEYNMAN_HIBBS_LENNARD_JONES *.c
The potentials are implemented in 'potentials.c'.

Net charge of non-zero is a warning, because it needs to be small. Say smaller then 1e-4.
Check that your framework is is neutral and that the molecules are neutral.

Have a look at the example cif files in RASPA, for example IRMOF-1
(structures/mofs/cif/IRMOF-1.cif)

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_charge
Zn1      Zn     0.2934     0.2066     0.2066     0
O1       O      0.25       0.25       0.25       0
O2       O      0.2819     0.2181     0.134      0
C1       C      0.25       0.25       0.1113     0
C2       C      0.25       0.25       0.0538     0
C3       C      0.2829     0.2171     0.0269     0
H1       H      0.3049     0.1951     0.0448     0

The _atom_site_type_symbol needs to be the chemical element. The _atom_site_label is used in the forcefield definition as a label of the atom.

Recently, these capabilities are implemented in iRASPA, where you play around with these energy-surfaces on the fly (computed very fast on the GPU).

Many of the moves use biasing (Multiple-first beads method). As soon as overlap is detected the move will be rejected.

Do you really need all the atoms outside the first cylindrical ring? If not, then you could
RestrictMovesToCylinder yes
and define a cylinder. Everything outside the cylinder will be considered an overlap.

CIF files are published by experimental groups to convert the structural data in a standardized way. The are uploaded to databases like CSD database.
For simulation codes, the atomic information is necessary _input_ for the simulations, because the positions of all the atoms need to be specified.
Programs like 'Openbabel' can convert between many formats.

Input units for the Lennard-Jones are epsilon/k_B in units of Kelvin, and sigma in units of Angstrom (see manual, also for units and unit conversions).

The smallest perpendicular width of the simulation box needs to be at least twice the cutoff (so as to satisfy the minimum image convention).
But you probably need larger cells to reduce finite size effects. A too large cell is computationally expensive.

The fluctuation formula has to be used in the grand-conical ensemble, i.e. the molecules must fluctuate.
Numerical problems might also occur at high loadings where the lack of accepted insertions/deletions can become a problem.