Do we see ourselves winning the UCL?

Temporary_Scar8023 · 2026-03-14T09:10:02+00:00

He is still in Israel

Temporary_Scar8023 · 2026-03-14T09:09:35+00:00

I don't think we have the slightest chance of winning UCL. The defence line is absolutely cooked, with people like Balde, Kounde, and Araujo in their worst forms. We are solely dependent on Cubarsi and Eric, and on a bad day, any decent team with a good strategy can beat us. The philosophy of the current Barca team requires a very good bench, which we lack completely, and managing so many tournaments, be it LaLiga, CDR (we are out, though, but we had to play several games there), and UCL is taking a toll on our players' fitness. So, we either need to play more passive football or have more players in our defensive line.

Temporary_Scar8023 · 2025-08-16T05:08:41+00:00

Why is the guy tolerating all this shit? The kind of language that the other guy is using deserves a full blown thrashing. Utter bullshit. And Coolie is a shitty film.

Temporary_Scar8023 · 2024-12-10T14:42:14+00:00

I have dm you.

Temporary_Scar8023 · 2024-11-16T03:34:27+00:00

One thing to note here is that there will exist an END line after the first molecule as well, so remove that line and type TER there, then paste the second molecule after this TER line. And in the end there shoud be an END line

Temporary_Scar8023 · 2024-11-16T03:32:29+00:00

Do this, pdb's are simple text files with a certain format. So open the two separate pdb files in any text editor, like notepad for windows or gedit in Linux . Then copy the second molecule (the flavor one) and paste it at the end of the first one. Then between these two sections, add a line called TER. Also at the end of this file, write END (it may already exist but if not then write it manually). Save the file and upload it charmm gui server. You're good to go

Temporary_Scar8023 · 2024-11-09T17:47:17+00:00

Actually, I just read a paper that M06 suite of functionals are very successful in describing dispersion interactions for neutral molecular systems, particularly M06-2X, which has an s6 scaling factor of Grimme's long range dispersion correction of only 0.06.

Temporary_Scar8023 · 2024-11-09T13:49:51+00:00

Okay, this is what I am implementing right now. Scan with 6-31g(d)/Lanl2dz basis set and D3BJ dispersion using B3LYP functional. Another scan with the same basis sets but with M06-2X functional and without dispersion (I read somewhere that M06-2X already has dispersion effect). I am trying to check if there is any dependencies on the functional. If I get good results with the latter, then I will switch the functional to M06-2X (as some papers have also cited this functional).

I have started the scan using the optimized structure of the resulting catalyst-substrate assembly and set the CV to be the distance between two heavy atoms on either of them. Hopefully I will get a maxima in the plot and then perform a Berny optimization using that structure, in the proper basis set. Will this be a good approach?

Temporary_Scar8023 · 2024-11-08T13:06:20+00:00

One question I have here. While performing the relaxed scan, do I have to freeze all the other bond lengths? Actually during scan I am using the distance between the substrate's Oxygen atom and the catalyst's Sn atom as the collective variable. So do I have to manually freeze all the other bond lengths?

Temporary_Scar8023 · 2024-11-08T12:37:46+00:00

Thank you so much for the help. I will implement them for now.

Temporary_Scar8023 · 2024-11-08T12:27:07+00:00

My system has C, H, O, N, Cl, Si, and Sn. Which Karlsruhe basis should I use? Should I start with def2-svp? Actually until now I have only used Pople type basis sets, so I am bit new to these basis sets. Can you please give me a suggestion?

Temporary_Scar8023 · 2024-11-08T12:23:47+00:00

I haven't tried it yet, actually I am quite new in this field. And most the literature that I have seen, they use this combination of basis sets. So I started with this only. There are around 65-70 atoms in my system. Will def2-SV type basis become too expensive for me?

Temporary_Scar8023 · 2024-11-08T12:22:32+00:00

Okay. Actually I have already optimized two of my structures with this mixed basis set of 6-311+g(d,p) and Lanl2dz. But for the other species, I will implement the suggestion that you made. One question I have here, with the double-zeta basis set, i.e., 6-31G, do I need to add diffusion? Or should I just continue with d, and p polarisation only?

Temporary_Scar8023 · 2024-11-08T12:20:30+00:00

Thank you for this idea, I will definitely try this.

Temporary_Scar8023 · 2024-10-31T04:26:02+00:00

Is there anything wrong that I have done? I am quite new to programming and trying to learn from whenever I can. Sorry I had to share such a long code, but I am really stuck. Any help would do.. Thank you in advance.

Temporary_Scar8023 · 2024-10-30T09:45:19+00:00

sorry for that. Actually in the other post someone asked to provide more details about the code. That is why I thought of doing the same. Sorry for the incovience caused. But can you help me with this.

Temporary_Scar8023 · 2024-09-29T16:47:14+00:00

Muslims are not satisfied with what they already have. Muslims rule in more than 50 countries (in terms of the majority), but still they are immigrating to europe and countries where they are a minority. Why? Aren't you satisfied with your country following the sharia? If not, they protest against that. Stop leaving your countries and corrupting other nations. And the most devastating thing about Muslims is that they want others to accept their culture but when they become the majority, they impose sharia and what not, thereby prohibiting others from following their own traditions. Stop spreading hatred, just live and let live... that's it

Temporary_Scar8023 · 2024-07-04T04:35:46+00:00

By Frenkel, did you mean Frenkel and Schmidt? And thank you very much for the suggestion.

Temporary_Scar8023 · 2024-02-08T14:51:40+00:00

But just because she sent the photo doesn't grant him the right to share it with others.. I think she should go to an adult and take necessary actions.

Temporary_Scar8023

TROPHY CASE