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#31
Output files / Re: ENERGY DRIFT
Last post by David Dubbeldam - June 13, 2023, 02:00:25 PMI would modify the force field. One of the options is to put a hard-sphere potential around the hydrogen to shield it from overlap.
#32
General / Re: radial distribution funct...
Last post by David Dubbeldam - June 13, 2023, 01:58:25 PMThat is not implemented. Usually, these should be the same, since you are looping of interaction-pairs.
#33
Simulation algorithms and theory / Re: MSD of MD
Last post by David Dubbeldam - June 13, 2023, 01:52:53 PMAre 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.
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.
#34
General / Re: Is measuring distance func...
Last post by David Dubbeldam - June 13, 2023, 01:47:37 PMThis is on the TODO list.
#35
General / Re: Can the cavity of a MOF be...
Last post by David Dubbeldam - June 13, 2023, 01:45:24 PMIn the gallery, then primitives, then IRMOF-1, you can see such an example.
#36
Simulation algorithms and theory / Re: Initialization phase of CF...
Last post by David Dubbeldam - June 13, 2023, 01:41:43 PMNote 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.
Also note that you are comparing CBCMC vs CFCMC. I would guess that CB/CFCMC would probably not plateau like that during initialization.
#37
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?
Did you compare with and without using grids?
#38
General / Re: Error loading VTK output a...
Last post by David Dubbeldam - June 13, 2023, 01:02:20 PMThese 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.
Only for density volume-renderings do you need to regenerate the 3D VTK-densities using the latest version of RASPA.
#39
General / Re: Why are absolute/excess so...
Last post by David Dubbeldam - June 13, 2023, 12:59:20 PMThe values are not the same. Excess is slightly smaller.
In the limit of low pressure, excess and absolute adsorption become equal. They start to deviate at high pressures.
In the limit of low pressure, excess and absolute adsorption become equal. They start to deviate at high pressures.
#40
General / Re: About the relation between...
Last post by David Dubbeldam - June 13, 2023, 12:52:23 PMYou could email Reza Rahbari and ask him how he did it. But note there is no single convention and the results will differ depending on what assumptions and choices you make.