Messages

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.

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.

You do a: grep HYDRATED_ION_WATER *.c
in the source code and get the files back where this is used.
In the file 'potentials.c' you can check whether it is read okay, or printed out wrongly, or whether it is something with the mixing rule.

Yes, that is the standard way of simulation desorption. Note that is best to start from an equilibrated restart-file at the highest pressure (usually obtained from the adsorption branch).

That can not really be done without implementing that. The system must stay charge-neutral, so you cannot individually swap na and cl in and out. You will need to do that in pairs.

The positions of the atoms of the framework are 'input'. There might be tools available (builders) that create these initial structures for you.

See the tips in section 5.5 of the manual on debugging to find the cause of this.
Basically, compile with the flag '-g' and run the executable via a debugger.

1) Methane is often modeled as a united-atom (a single bead).
2) The VTK output that can be read by iRASPA is a VTK density-file (see 'ComputeDensityProfile3DVTKGrid').

Select both files when loading them into iRASPA. The first tab in the project-pane shows the project. The second tab shows the two "movies" that you have loaded: the cif file with 1 frame, and the pdb with many frames. The third tab shows the frames of the movie.

Note: there is help in iRASPA (see menu item 'Help').

I would say > 0.1%. Lower then that and you will really have to simulate a long time. With biasing you can increases the acceptance at the cost of computing more.

I have never used it, not sure if it works. You will have to check the VolumeChange move and modify to only change in the z-direction leaving the framework intact.

At low temperatures, the isotherm are usually suddenly increasing a lot and sharply peaked. The pressure where that happens is very sensitive to forcefields and simulations setup etc. I would compute the isotherm from 1e-8 to 1e5 Pa for example to have a better idea of the full shape of the isotherm. One of two orders off in pressure where it shoots up is not too bad.
Also note, that this type of system is sensitive to the correct positioning of the cations, which is another topic in itself. This is especially important at low temperature. Equilibration of these types of systems is long and difficult.

Currently, you can not change it. In a future version we will add that to the command-line utility.

Note sure I fully understand. There is no such thing as "adsorbed liquid phase", there is only an adsorbed phase. So, do you mean a Vapor-liquid simulation or a binary mixture adsorption simulation?

1) Note sure what Aspen does, but in VLE simulation pressure is an output property, and an input property for adsorption simulations. In the latter, you input the total pressure and the mol-fraction.

2) In adsorption simulations in the grand-canonical ensemble you input the pressure and the mol-fraction of the fluid phase. The imaginary reservoir and the adsorbed phase are in equilibrium and for these conditions you compute the loading of each component in the framework.

3) Moves like "SwapProbability" are already biased. You would use "CBMCProbability" (which is also "PartialReinsertionProbability") to specify partial-reinsertion moves.

4) Look at the binary mixture adsorption in the examples and adapt it for you system.