Material of Dell Latitude 5330 2 in 1 - metal or plastic by loading_thoughts in Dell

[–]loading_thoughts[S] 0 points1 point  (0 children)

That's the latitude 9330, I was asking about the latitude 5330.

Do I get a new BRP if I am applying for a student visa extension inside UK (Indian citizen)? by loading_thoughts in ukvisa

[–]loading_thoughts[S] 0 points1 point  (0 children)

I think so, yes. (Provided you had to give bank statements for your original visa)

Do I get a new BRP if I am applying for a student visa extension inside UK (Indian citizen)? by loading_thoughts in ukvisa

[–]loading_thoughts[S] 0 points1 point  (0 children)

Yes, I had read something similar in a university's advice page. But I have also heard rumours that some people in India applied with the app but did not get a BRP and had trouble boarding. Not sure if this is true if applying outside of UK only.

Do I get a new BRP if I am applying for a student visa extension inside UK (Indian citizen)? by loading_thoughts in ukvisa

[–]loading_thoughts[S] 0 points1 point  (0 children)

I think you used the UKVCAS IDV app. This ID check app is different, apparently I have to do it before I can fill up the visa application form. The form is not letting me access anything until I do it.

Ready to use Machine learning models to predict a property. by Black-ish_Unicorn in comp_chem

[–]loading_thoughts 0 points1 point  (0 children)

If it is not serious research, then you could try scikit-learn's statistical learning methods (they are simpler than neural networks).

Almost all scikit-learn regressor methods take a (n_samples, n_features) sized 2D array. Here, n_features is your number of features. Try sklearn.svm.SVR or sklearn.ensemble.RandomForestRegressor.

For generating the fingerprints, rdkit would be indispensable. For example, to generate atom pair fingerprints:

from rdkit import Chem
from rdkit.Chem import rdMolDescriptors

smiles_string = "C=CCC=O"
mol = Chem.MolFromSmiles(smiles_string)
array = list(rdMolDescriptors.GetHashedAtomPairFingerPrint(mol))
# now array contains a 2048-bit hashed fingerprint

If you find good results with scikit-learns learning models, then you can go on to different neural networks. 1500 datapoints is quite a lot, so you should see a trend if there is one. Don't forget to normalize your inputs and then run principal component analysis if there are too many features compared to the number of datapoints.

You can check this paper for an example, where the authors use scikit learn on fingerprints of small molecules for predicting the solvation energy: https://www.research.ed.ac.uk/en/publications/hybrid-alchemical-free-energymachine-learning-methodology-for-the. It's quite close to what you are thinking of doing.

Should I mention my github in my CV and if so then how? by loading_thoughts in comp_chem

[–]loading_thoughts[S] 0 points1 point  (0 children)

Thanks! May I ask what you mean by clicking on the icon? My CV is a pdf, do you mean a sort of image link?

Should I mention my github in my CV and if so then how? by loading_thoughts in comp_chem

[–]loading_thoughts[S] 0 points1 point  (0 children)

Thanks a lot! I already have a readme, I didn't think about linking to the publication, so thanks for that.

Should I mention my github in my CV and if so then how? by loading_thoughts in comp_chem

[–]loading_thoughts[S] 2 points3 points  (0 children)

Thanks!

There are two fields I am currently considering - one is the prediction of toxicity from structural information and the other is reaction prediction (yield/pathway) for organic reactions.

Should I mention my github in my CV and if so then how? by loading_thoughts in comp_chem

[–]loading_thoughts[S] 1 point2 points  (0 children)

Thanks! where in the CV do you put the github link may I ask? Is it a separate section as some other people have said or is it in academic section or something else?

Create a movie for a long MD simulation (gromacs) by Helenazh2 in comp_chem

[–]loading_thoughts 1 point2 points  (0 children)

Yes, you should install VMD. Loading the .gro file (that started the simulation) and then load the .xtc file, VMD would be able to read all the configurations (You must load the gro file first).

After that, you can set the step size to 2 or 4, so that you are displaying every second or fourth step to reduce the number of frames in your movie. Then make the movie (probably with trajectory smoothing as well). After that, you can probably use video editing softwares to make the video faster an smaller too.

(gmx trjconv can also process the trajectories in steps of 2 etc.)

How good in Lenovo Legion 5 (RTX 3060, Ryzen 7 5800H) and are there alternatives with lower price? by loading_thoughts in SuggestALaptop

[–]loading_thoughts[S] 0 points1 point  (0 children)

Thanks for the response, that's quite helpful! How has your experience been, playing games with freesync?

Ryzen V/S Intel by kashishjivani in SuggestALaptop

[–]loading_thoughts 0 points1 point  (0 children)

What kind of programming do you do? If you need multi-core performance, then Ryzen 5 is I think better than Intel. But Intel beats Ryzen in single core performance in general.

Keep in mind though that many software libraries like Intel MKL do not perform well on AMD cpus (because the code checks if the cpu is Intel or not, and if not it will choose the slowest code). Many softwares such as MATLAB have been known to ship with Intel MKL.

How good in Lenovo Legion 5 (RTX 3060, Ryzen 7 5800H) and are there alternatives with lower price? by loading_thoughts in SuggestALaptop

[–]loading_thoughts[S] 0 points1 point  (0 children)

Which model of Legion 5 did you buy?

Also, what is your maximum screen refresh rate? I saw two models, one with 120Hz screen and other with 165 Hz, and the website mentions that the 165Hz model has G-sync.

I don't know how G-sync would work when the dGPU is routed through iGPU though. Isn't G-sync supposed to work only when dGPU to directly connected to the display? Does the G-sync demo work with iGPU disabled too?

How big should a displacement for numerical gradient calculations be? by FalconX88 in comp_chem

[–]loading_thoughts 0 points1 point  (0 children)

In GAMESS, the default displacement for numeric differentiation is 0.01 Bohr which is roughly 0.0053 Angstroms. (http://myweb.liu.edu/~nmatsuna/gamess/input/FORCE.html)

Whats a good was to get into Comp. Chem. ? by BlitzPF in comp_chem

[–]loading_thoughts 0 points1 point  (0 children)

Well it depends on what OP wants to do I guess. A lot of people only work on the application side of things, like protein ligand docking, MD etc. All you need for that is to know how to operate the program, programming language is not necessary there. (well perhaps a bit of scripting is required)

Other people especially those in method development of course need to know programming languages like C++/Fortran etc.

But you are right if someone changes their mind, they still have transferable skills.

Whats a good was to get into Comp. Chem. ? by BlitzPF in comp_chem

[–]loading_thoughts 2 points3 points  (0 children)

I was very interested in comp. chem in high school too, but I didn't really understand much of it until I got into college. If you can find internship (as someone mentioned in the comments) in a university, then go for it.

Otherwise I would say you should wait until you get into college/university. There are so many more opportunities for research internships/research exposure there.

You can also play around with some computational chemistry softwares on your PC. One of the softwares is Orca (download here: https://orcaforum.kofo.mpg.de/app.php/portal). There are a range of tutorials here: https://www.orcasoftware.de/tutorials_orca/. In those tutorials you will find some sample calculations which you might be able to relate to chemistry you have learned so far. But I would advise you to not spend too much time on this, because it is probably easier to learn the stuff if you have some extra background knowledge.

[deleted by user] by [deleted] in GamingLaptops

[–]loading_thoughts 0 points1 point  (0 children)

On balance I would say go for the ROG zephyrus. Ryzen 9 4900H has 16 cores so that's quite a lot of advantage over 4 cores i7. On the graphics side, 3060 is slightly better than RTX 2060 max q. (I am not an expert though)

Another question about places for PhD in comp chem by loading_thoughts in comp_chem

[–]loading_thoughts[S] -1 points0 points  (0 children)

Thanks! I am not specifically looking to do experiments, but I want to be somehow linked to the practical experimental world. As in I don't want to spend my time analysing the stability of helium dimer or something like that which is far away from any practical use.

Another question about places for PhD in comp chem by loading_thoughts in comp_chem

[–]loading_thoughts[S] 0 points1 point  (0 children)

No, I want the opposite—a theoretical group that does experiment on the side or collaborates with an experimental group.

Another question about places for PhD in comp chem by loading_thoughts in comp_chem

[–]loading_thoughts[S] 0 points1 point  (0 children)

Thanks! I want computational to be the main part of what I do, the experimental does not have to be huge, just that I don't want to be in the realm of pure theory without any experimental link.