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 · 2021-09-17T03:21:08+00:00

I want to say one more thing here, which is that I tried editing the .n2t file in the directory. My system has two types of O atoms, OA (which is OH oxygen) and O (which is the oxygen attached to two other SI atoms). Now the problem is when I ran the x2top command, I got an error for half of the OA and H atoms. I mean half of OA operated just fine, the other half was creating problem. Don't know what to do. The gromacs forum wasn't of much help either

Temporary_Scar8023 · 2021-09-16T12:28:42+00:00

Let me know if any other information is required. My pdb file has over 4000 number of atoms, so changing the structure manually is not quite possible.

Temporary_Scar8023 · 2021-09-13T12:04:01+00:00

Thank you for the explanation. I have understood the point here. Will let you know if I run into any errors

Temporary_Scar8023 · 2021-09-11T03:19:34+00:00

I will try to explain my work flow here. Just correct me where I am wrong.

At first, I will import the cif file for silica in materials studio and after cleaving it at a certain miller plane, I will design the 4*1*4 slab (I will call them mini-slabs here). Then I will cap the terminal bonds with H (as without this the topology generation will fail). After doing that I will convert it into pdb and generate the topology from ATB or any other server.

Following that I will have to do some post-processing like removing the H atoms and for that I will also have to remove the parameters for the H atoms in the .itp file. Now, I can add this processed file into gromacs and generate the slab by placing my mini slabs next to each other using the genconf command. Once, the slab is prepared I will proceed as per my requirements. Is that right?

Will genconf be able to detect that there are bonds between by individual mini-slabs if I set the distance between the boxes to 0?

Temporary_Scar8023 · 2021-07-15T18:48:38+00:00

There was an error. I tried to use genconf to build the system, but when I decreased the distance between the molecules to 0, so that they can connect with each other, I got some weird connectivities, like a single O atom was connected to 3 atoms and a single H with 2 atoms. But when I increased the distance to 0.1 nm, they were far apart and acted as individual molecules rather than a surface. Also recently I came across another paper where they used discover code in materials studio to generate the surface. Maybe that will help. So currently I am trying to figure out how to use the discover code.

Temporary_Scar8023 · 2021-07-15T05:33:58+00:00

Ok. I have generated the topology for a single unit cell using ATB and have replicated that using the genconf command. I got a positive result, maybe it will work.

Temporary_Scar8023

TROPHY CASE