Messages

Most likely it is related to the encoding of your cif-file (i.e. newline and carriage return which differed between windows and Mac/linux).

Framework[CurrentSystem].Atoms[CurrentFramework].Type
The type seems be nonsensical, so the error must be during the reading of the cif-file.

To quickly debug, run with 1x1x1 and 'ChargeFromChargeEquilibration    no', and then check in the output-file that the file is read properly.

See e.g. 'forcefield/GarciaPerez2006' for an example of the 'force_field_mixing_rules.def', 'force_field.def', and 'pseudo_atoms.def' files.

Check some other viewer to make sure the pdb-file is okay.
iRASPA can also visualize the frames of the movie.

What could be a potential issue with VMD is that all frames need to have the same amount of atoms for VMD to work out of the box for movies.

Boundary effects are already eliminated in the grand-canonical and Gibbs approach.
For the grand-canonical approach, only the adsorbed phase is simulated.
For the Gibbs approach, the adsorbed phase and a fluid phase is simulated.
In both there are no surface effects. You do need sufficiently large systems to minimize finite-size effects.

For each sigma of an adsorbate-atom it needs to create a different grid. You can list with atoms-types you would like to create grids for.
There is only a single extra grid needed for electrostatics.

You can use the 'Movie'-option to write snapshots at regular intervals to a pdb-file. That pdb-file can then be viewed with a molecular viewer.

There are many different formulas given in the literature, so there is not one unique number.
So compute it in the way to that you choose (but write down what formula you used for it).

Using the Widom-insertion in dense system is known to fail. That is why people take the value from the vapor phase assuming you have run long enough to be equilibrated.

Adsorption of ions is very difficult because the the molecule is charged. Net-charge is not allowed in a real periodic system.

The randomseed is taken from the system time. if you submit lots of jobs to a cluster which start at the same time, they might use the same random seed.
The random-seed can also be set by hand in the input file.

No, it will read all values from the binary-restart-file.
When restarting from "RestartInitial" it is fine to change the input parameters.

In the source, the design is that you have a framework, and at most two types of molecules: adsorbates and cations. Adsorbates are usually fluctuation in an adsorption simulations, and you would use the cation-type for molecules that are fixed in number.
So you could leave out the framework, and you're simulating a fluid. They are still called adsorbates, although they are strictly not. it is just a naming for different types of molecules.
The main reason is that the energy-decompositions is based on these types. So, you would also get the evaregs adsorbate-adsorbate, cation-cation, and adsorbate-cation energies.

It is the same version, but I have no idea about the python part or how it works. So for any questions, you will need to ask Numat.

The numat-version is a clone of the RASPA software where they added the python workflow.
Please ask the authors of the numat-version.

Are you using the latest version? (2.0.37).
I see no immediate issues with it.

        number of intra VDW interactions: 6
        --------------------------------------------
        interaction 0: A=0 B=3  scaling factor: 0
        interaction 1: A=0 B=3  scaling factor: 0
        interaction 2: A=0 B=3  scaling factor: 0
        interaction 3: A=0 B=3  scaling factor: 0
        interaction 4: A=0 B=3  scaling factor: 0
        interaction 5: A=0 B=3  scaling factor: 0

        number of intra charge-charge Coulomb interactions: 6
        -----------------------------------------------------------
        interaction 0: A=0 B=3  scaling factor: 0.5
        interaction 1: A=0 B=4  scaling factor: 1
        interaction 2: A=0 B=5  scaling factor: 1
        interaction 3: A=1 B=4  scaling factor: 0.5
        interaction 4: A=1 B=5  scaling factor: 1
        interaction 5: A=2 B=5  scaling factor: 0.5

Are you getting this?