r/comp_chem • u/Mysterious-Hour1574 • 8d ago

Project suggestions

Hii chem buddies 👋🏻🧪

Over the past few months, I’ve been exploring computational chemistry and have learned Python, NumPy, Pandas, ML, RDKit, molecular mechanics, molecular dynamics, and quantum methods.

Now I really want to apply what I’ve learned to a real project and get a feel for how computational chemistry actually works — from identifying a problem to choosing the right method, analyzing results, and understanding the chemistry behind them.

But I’m struggling with one thing: how do I choose a good problem to start with?

I’d really appreciate guidance on how to identify a meaningful but manageable computational chemistry project. And if anyone is currently working on a project where an enthusiastic learner could contribute, I’d love to get involved and learn along the way.

I’m not looking for someone to give me a ready-made project, I genuinely want to learn how to find and solve a problem myself.

Any advice, project ideas, or collaboration opportunities would be greatly appreciated! 🙌🏻

14 Upvotes

89% Upvoted

7 comments sorted by

23

u/hypn0cat 7d ago

Grab a paper you like and try to replicate it. Going blindly with that lack of experience (and even with) can send you so easily to a rabbit hole of bad decisions

-1

u/Shibarastaigan 7d ago

Yeah i second this i started a project TWO YEARS ago (alone) with a protein that i wanted to 'find the TS' i kinda accomplished finding 'ts1' (at least is what phva and irc etc is suggesting me) my PI was kinda pissed off bc i was so invested on this shit cycle of 'looking' for the 'ts' but when he saw the results he was impressed and wanted more (☠️) details and asked me for shit that i have to learn now lol ): Don't blindly start projects specially if u have TOC or smth and like to much to finish what u started

7

u/Able_Mycologist_8017 7d ago

Hope you get your answer here from someone who knows better.

Could you please share which resources you used to learn all these?

2

u/Alarming_Flamingo_40 7d ago

Having the same request

1

u/legiteurys 1h ago

Yh same here

5

u/Despaxir 7d ago

get a quantum chemistry or computational physics paper from the 1940 to 1970s for example. Replicate the results from that paper.

I chose these dates because from my naive experience modern home computers or laptops should be able to match or outperform the computers big universities or research centers they had back in the day.

6

u/Piperitone 7d ago edited 7d ago

Find whatever problem tickles your brain.

If you fall in love with molecular dynamics or Monte Carlo then build a code for phase transitions or to calculate heat capacity or diffusion coeff for a simple Lennard-Johns system.

If you are more into the quantum physics, then first build a simple code for 1D Schrödinger equation solver (E.g. Make a DVR basis and solve an arbitrary 1D molecular potential ...like a Morse potential to get vibrational or ro-vibrational quantum states)..

If you want quantum chemistry build a simple Hückel model to diagonalize and be happy with your cute pi-orbitals.

If you want you can easily build a code to get molecular partition functions and free energie to calculate equilibrium constants and transition state theory rate constants

I went through all of these and learnt a lot: numerical mathematics + physics and coding as well..

So in summary: The best problem is whatever you like and interested in it. Do not follow others dream project, find your own problems that you really want to understand