Recent posts

#91

Input files and parameters / Re: pseudo_atom radii

Last post by David Dubbeldam - June 13, 2023, 02:09:19 PM

You can look these radii up in handbooks.

#92

General / Re: About Atoms named xx+numbe...

Last post by David Dubbeldam - June 13, 2023, 02:02:28 PM

You could modify the RASPA code, or label the atoms differently.

#93

Output files / Re: ENERGY DRIFT

Last post by David Dubbeldam - June 13, 2023, 02:00:25 PM

I would modify the force field. One of the options is to put a hard-sphere potential around the hydrogen to shield it from overlap.

[pairs]

#94

General / Re: radial distribution funct...

Last post by David Dubbeldam - June 13, 2023, 01:58:25 PM

That is not implemented. Usually, these should be the same, since you are looping of interaction-pairs.

#95

Simulation algorithms and theory / Re: MSD of MD

Last post by David Dubbeldam - June 13, 2023, 01:52:53 PM

Are you using the official version from https://github.com/iraspa/raspa2 ?
Versions by other people (not us) via python-use reportedly can show this issue.

If so, check that it actually writes output by running MUCH shorter (10 cycles) and check all the output.
In the output-file it should say whether it computes MSD or not.

#96

General / Re: Is measuring distance func...

Last post by David Dubbeldam - June 13, 2023, 01:47:37 PM

This is on the TODO list.

#97

General / Re: Can the cavity of a MOF be...

Last post by David Dubbeldam - June 13, 2023, 01:45:24 PM

In the gallery, then primitives, then IRMOF-1, you can see such an example.

#98

Simulation algorithms and theory / Re: Initialization phase of CF...

Last post by David Dubbeldam - June 13, 2023, 01:41:43 PM

Note that if you do not use an initialization phase, the bias is measured while the adsorption is going up.
Also note that you are comparing CBCMC vs CFCMC. I would guess that CB/CFCMC would probably not plateau like that during initialization.

#99

Input files and parameters / Re: using grids for energy bia...

Last post by David Dubbeldam - June 13, 2023, 01:12:09 PM

"I managed to make and use the grid, but my adsorption is way too high for my system of LTA4A and water.", way too high compared to what?
Did you compare with and without using grids?

#100

General / Re: Error loading VTK output a...

Last post by David Dubbeldam - June 13, 2023, 01:02:20 PM

These are old files, 'RASPA2/examples/Visualization' will be removed soon. These files you do not need to generate, you can directly use volume-rendering in iRASPA to visualize the framework.
Only for density volume-renderings do you need to regenerate the 3D VTK-densities using the latest version of RASPA.