Messages

P1 is safer. Specifying the spacegroup is not unique, unless the Hall-symbols are used. Materials Studio and other codes do not do that. So, yes you can use symmetry, but if it does not work, it is usually because the space group is not set properly.
Using P1 avoids these issues.

You could change the source code to achieve that.
Look at the function 'int VolumeMove(void)' in mc_moves.c and change the isotropic scaling into only scaling in the z-direction.

In RASPA, the ensemble follows from the MC-moves.
So for NPT Gibbs you would use:
1) VolumeChangeProbability
2) GibbsSwapProbability
3) GibbsIdentityChangeProbability (assuming you have more than one component, otherwise you would use NVT-Gibbs).
4) thermalization moves like TranslationProbability, RotationProbability, ReinsertionProbability etc.

So the difference between NVT-Gibbs and NPT-Gibbs is that NVT-Gibbs uses a special volume move 'GibbsVolumeChangeProbability' so that the total volume is fixed. NPT-Gibbs uses the normal volume 'VolumeChangeProbability' that adjust each simulation box according to the specified pressure.

The list of potentials is listed in the manual. Any others you need to manually add by modifying the code.

Look at the file 'potentials.c' and 'potentials.h".
Grep one of the potentials, for example: grep ZERO_POTENTIAL potentials.*
to study that to add your potential.

Structure-input is expected in cif-file format. In RASPA they are used to study adsorption and diffusion, but you could also develop a force field for your framework.
In case of water (or ice), these can be seen as "adsorbates" without a framework. For that, you need to generate a restart-file to start from these initial positions.
See the manual.

That move can be simulated with a NVE hybrid-move combined with a volume move.

There is trial-attempt on implementing some NPH-like move with
HybridNPHMoveProbability 0.05
but that is untested and you will have to look at the code whether that actually works and the acceptance rule is correct and modify it if need be.

This can possibly occur when not all potentials are well-defined. An example is when the hydrogens do NOT have a Lennard-Jones potential, but the connecting atom has a VDW radius that encompasses the hydrogen (or it should). But if the VDW radius is too small, then at high density the atoms will start to overlap leading to numerical problems.

Check the format of the CIF file and compare it to the other ones to see where it goes wrong.
Usually, the error is printed to the console about what goes wrong with the reading.

A single point is run by just using 0 cycles. To read in a configuration you can use the Restart-file (see manual).
A quick way of creating that file is to use 0 cycles and create a single molecule. That will write out the Restart-file containing (some) atomic positions of the molecule.
You can then edit this file, read it in, and run for 0 cycles to compute a 'single point' energy.

[Registration link:]

RASPA Workshops: Molecular simulations for adsorption and diffusion in nanoporous materials, modeling of ionic liquids, and other applications

The workshops focus on a practical understanding of molecular simulations of fluids, ionic liquids, and nanoporous materials, and applying the RASPA software. The duration is 3.5 days, with lectures in the morning and exercises in the afternoon. The content of the Europe and US workshops is identical. Participants will learn the theoretical foundations of Molecular Dynamics (MD) and Monte Carlo (MC), as well as the practical side of performing molecular simulations: setting up the system, constructing input files for molecules and frameworks, setting up a force field, understanding input settings, and analyzing the output. We will use our publicly available code RASPA, but the gained knowledge and understanding are also directly applicable to other software. Participants will need to bring their own laptop (Mac, Linux, Windows).

Topics: (1) introduction to MD, MC; (2) studying adsorption and diffusion in porous materials (e.g. zeolites, MOFs); (3) Fluid and ionic liquid properties; (4) vapor-liquid equilibrium; (5) advanced simulation methods; (6) applying RASPA to industrial relevant systems.

Registration link:
RASPA Europe workshop at Wroclaw, Poland

More info:
Preliminary course schedule

See the example in: RASPA-2.0/examples/Auxiliary/ChargeEquilibration/IRMOF-1
You do not need any cycles, it is run only once to compute the charges of the framework using charge-equilibration.
1 x 1 x 1 unit cells is sufficient.

The charges are then written as output in the file: Movies/System_0/Framework_0_final_1_1_1_P1.cif
This cif-file you can use as the new framework (copy it to your working directory) and then use:
UseChargesFromCIFFile yes

If you know that there is no hysteresis in the system, you could simulate all of these pressure in parallel. That really speeds up computations of isotherms.

That could be for a variety of reasons, including slightly different positions for the atoms of a rigid molecule, and details like cutoff-distance, tail-corrections yes/no, etc. Also, results depend on the total amount of molecules and the system size etc.

See e.g. the "Movies yes" and "WriteMoviesEvery 5000" options  (explained in the manual).