Timeline for Why calculation of coordination numbers from Element-specific RDFs (ASE) doesn't make sense? [closed]
Current License: CC BY-SA 4.0
11 events
| when toggle format | what | by | license | comment | |
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| Jan 20, 2022 at 23:55 | history | closed | Tyberius♦ | Needs details or clarity | |
| Jan 20, 2022 at 23:55 | comment | added | Tyberius♦ | This question appears to be abandoned. It can be reopened if OP addresses questions/suggestions in the comments or someone would like to provide an answer. | |
| Dec 20, 2021 at 15:58 | comment | added | Tyberius♦ |
@NikeDattani While it would probably be better to have on GitHub, I think the no preview is just because these .traj files are binary and Google Drive doesn't have a default way to display a generic binary file.
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| Dec 16, 2021 at 0:19 | comment | added | Nike Dattani - No Free Time | @Saha_1994 for me it says "no preview available". Furthermore, do you intend to leave it in there forever? The GitHub upload would be permanent, which is how things would ideally be on a StackExchange site. Do you have a GitHub account? | |
| Dec 15, 2021 at 22:18 | comment | added | Saha_1994 | Hi @NikeDattani, drive.google.com/file/d/1TwkQQADbhKsS59wxgVte3Hcz_3KugSpK/… , check this link. This I checked in incognito seems to work. | |
| Dec 15, 2021 at 22:17 | history | edited | Saha_1994 | CC BY-SA 4.0 |
added 133 characters in body
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| Dec 15, 2021 at 7:52 | comment | added | Nike Dattani - No Free Time | @Saha_1994 I'm unable to view that file in Google Drive, can you please upload it to a folder here called 7256 (since that's this question's ID number in its URL)? | |
| Dec 14, 2021 at 17:11 | comment | added | Saha_1994 | The Google drive link for the trajectory file, drive.google.com/file/d/1TwkQQADbhKsS59wxgVte3Hcz_3KugSpK/… Also, to use the func rdf, use rdf(".YOURPATH/local_minima.traj", 16) | |
| Dec 14, 2021 at 16:00 | comment | added | Tyberius♦ | Can we have the trajectory file that you are reading in? This will allow users to try to correct your code using your actual data to test it. | |
| Dec 14, 2021 at 7:53 | comment | added | Saha_1994 | This is from their documentation about the method:--- IMPORTANT: The partial RDFs are normalized such that they sum up to the global RDF. This means that integrating the first peak of a partial RDF obtained with elements=(a,b) does not give you the number of B atoms in the first shell around the A atom. Instead it gives this coordination number multiplied with the concentration of A atoms | |
| Dec 14, 2021 at 7:48 | history | asked | Saha_1994 | CC BY-SA 4.0 |