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#21
General / Re: Can the cavity of a MOF be...
Last post by Lingxiao Qin - June 27, 2023, 01:40:37 PM
Quote from: David Dubbeldam on June 13, 2023, 01:45:24 PM
In the gallery, then primitives, then IRMOF-1, you can see such an example.

Thank you for your reply. I do find the example. However, I am struggling to reproduce such a picture. The illustrations in the gallery are very compelling, but I think it may be difficult for a beginner like me to figure out how to draw those pictures without a tutorial. I was wondering if it would be possible for you to write a tutorial about how to draw the pictures in the gallery in the future. I understand that creating tutorials requires time and effort, but I believe this tutorial would be invaluable to the community.
#22
General / How does Unitcell size affect ...
Last post by Z.GAO - June 25, 2023, 04:30:37 AM
When we calculate the enthalpy of adsorption under infinite dilution conditions, we find that the enthalpy of adsorption varies greatly with different unit cells. So what is the basis of unit cell setup? When I set the unit cell to less than 2 times the truncation radius, the results file prompts a warning. But according to the manual, there is no cut-off radius setting, which is why?
#23
General / Re: Inquiry regarding reconven...
Last post by kokojiang - June 24, 2023, 08:46:18 AM
Hi, actually I met with the same problem. I still dont know how to solve this yet. I tried this to make it continue, but I DONT know if it is correct:

1.Copy the whole simulation files, including input,output...
2.Rename  "Restart" folder to "RestartInitial"
3.Add "RestartFile  yes" to the simulation.input file and run

This will start new simulation cycles after the last results.

In the Raspa manual, it says "ContinueAfterCrash yes" will work, however, I tried it many times and it won't. My senior said he used to run it successfully, but now he can't either. Maybe this is becuase we uploaded Raspa to the latest version?

I also tried to interrupt some still running simulations, change the input file, increase the number of cycles, add "ContinueAfterCrash yes", and continue. After this, I checked the output file, it still continue after the original inputfile, not the one I changed. For example, the origin inputfile:"NumberOfCycles   100000", changed to "NumberOfCycles   200000", it still finished at 100000 sycles.

I am still finding a way that can continue the simulation in the same outputfile directory.
#24
Input files and parameters / Re: using grids for energy bia...
Last post by wei123 - June 22, 2023, 09:05:35 AM
Yes, the adsorption using the grid was much higher than without using the grid (about 10 times more already within a few thousand MC steps until I stopped the simulation, and the adsorption increases continuously as the simulation runs). I assume it is because the framework was charged, because the energy grid was created for the framework without the presence of cations.
#25
General / Re: RxMC ensemble
Last post by Mohammad Ahmadi - June 18, 2023, 08:47:52 AM
I mean the sentence "how can the values of TranslationProbability, RotationProbability, ReinsertionProbability be calculated?"
  That is, is there a formula to calculate these values or do they have to be guessed؟
#26
General / Re: RxMC ensemble
Last post by Mohammad Ahmadi - June 18, 2023, 08:24:14 AM
The meaning of fluctuating behavior is that, for example, in a temperature range, the results obtained from the conversion behave like a sine function and do not have a specific trend, sometimes they increase and sometimes decrease.
#27
General / Re: Atomization energies in pa...
Last post by David Dubbeldam - June 13, 2023, 02:11:06 PM
In RASPA2 you input the final result: the partition-factor. In more recent RASPA versions the Log of the partition function to avoid over/underflow.
It is an user input, and up to the user to compute it.
#28
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.
#29
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.
#30
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.