I'm recruiting PhD students (Imperial Chemistry), for a >Jan 2026 start. 1) Designing antimicrobial peptides with machine learning and computational chemistry approaches 2) Machine learning surrogate quantum mechanical models (particularly Tight-binding and PPP) docs.google.com/document/d/1...

Gnuplot with image terminal support sort of works. But you get lots of weird unhappiness with detecting / outputting. I've only just discovered the ability to pipe within `set output "|kitten icat --stdin" `, usually when I do this I output to a png and then display. But interactive would be nicer!

Meet friends... wiggle proteins on a computer... analyse trajectories... (Hopefully become a Bayesian?) The perfect start to a bio-MD focused PhD!

#CCPBioSim will be running their annual training week of hands-on workshops in basic biomolecular simulation techniques from the 13th-17th October, in Sheffield. For more details, visit www.ccpbiosim.ac.uk/training2025 The registration link there will open shortly! #compchem

For #compchem tweeps, an end of an era - ccl.net will shut down My first post on the list ~ 27 years ago started me down the path of QM and then comp chem

Really nice long-form post on how the ML architecture AND the hardware (accelerators, GPUs and TPUs) evolved together. I think it's always very important in science to be reflective on where how the technology (i.e. hardware) and science (i.e. software) develop in tandem, often as a tick-tock.

Version 2.0 of Gaston, a Julia package for plotting using gnuplot, has been released: mbaz.github.io/Gaston.jl/v2/ #JuliaLang #gnuplot

Here's a free link to the article if anyone is interested. It's a very depressing read: archive.ph/2025.05.07-1...

I'm off to a local high-school tomorrow to give an access / interested in science / Imperial talk. I wanted to explain that ChatGPT wasn't magic, so am going to get the students to make a 2-gram word 'generative model' out of sampling Shakespeare sonnets, BY HAND. It works really well!

Part 1 was superb, a lot of plain-speaking and clarity about what's happening. I've been looking forward to listening to part 2

Modern science wouldn’t exist without the online research repository known as arXiv. Three decades in, its creator still can’t let it go.

Fellow #JuliaLang enthusiasts, here's your chance to shine: the call for proposals of JuliaCon Local Paris 2025 is finally open. Send us your coolest, nerdiest contributions and we'll prepare a scientific program for the ages! pretalx.com/juliacon-loc...

🧪 I use open-source Zulip for my research group 'text chat' rather than Slack / Discord, to try and reduce stress and FOMO from the fire-hydrant of text chat. There's just been a big new release of the software blog.zulip.com/2025/03/20/z... Why Zulip for research? scverse.zulip.com/for/research/

A unique opportunity to collaborate with our group, the Grimme lab, and Prof. Frank Neese’s department at MPI-KOFO! Join us in integrating our latest semiempirical method, g-xTB, into ORCA – unlocking access to even more molecular properties. 📈 Interested? Apply now! 📧 Please reshare this post 🚀

I'm at the #GRCAntimicrobialPeptides2025 next week in Ventura, California, USA. I am taking a poster about my work with MSci students Kam and Igor. (Yes, I did check I had an ESTA before checking this time. No, I did not check that the conference hotel dates and that my UK flights aligned.)

Is there a reference for any Hackerspeak in peptide FASTA sequences? I found myself automatically reaching for my old hexadecimal friend 0xDEADBEEF , but surely there are some more funny / bio ones out there? #CompBio #CompChem #HackThePlanet

I bought a little £12 Bluetooth thermal printer. (For the kids: instant hard-copy of photos! Stickers! Really fun.) The sticker paper is perfect for printing energy unit conversions for the first page of my notebooks, rather than having to write it out by hand for every book. #compchemsky ⚛️

Reproduces an animated version of Fig 1 from: Krüger & Zaanen's 2008 "Fermionic quantum criticality and the fractal nodal surface." doi.org/10.1103/Phys... Code: github.com/Frost-group/... github.com/Frost-group/... #physics #compchem

For anybody who needs to know: you take apart a 'Büchel Shiny 120' E-bike headlamp by unscrewing the rear of the aluminium enclosure. I certainly needed a strap wrench to get enough torque. Unfortunately you have to desolder the LED to get access to the PCB, which makes it difficult to debug!

You will be visited by three spirits (source: pubs.rsc.org/en/content/a...)

Actually did some work today! (PI life ^_^ ... it was really nice to sit at a terminal and struggle with errors...) Metadynamics MD in XTB with an empirical tight binding model, looking at the collapse of an antimicrobial peptide in an implicit solvent. #compchem github.com/Frost-group/...

🚨 Reminder: Our funding call closes on 6th December! Don’t miss out—apply now! For more information ➡️ https://buff.ly/4fNffap #FundingOpportunity #Innovation #Tech #AI #Chemistry

Total Yak Shaving, but if anyone else wants to make custom wordsearches for their kids (particularly for me, the weekly spelling words), and prefers the idea of doing it locally with a Julia code generating LaTeX (!), the code is here: github.com/jarvist/Word...

I hacked together a lightweight PPM image library, so I could get rid of Images.jl as a dependency (also I couldn't figure out how to save files...). Unfortunately I've introduced some kind of bug (fluffed the endianess?) but it looks kinda nice and retro textured! github.com/Frost-group/...

With cursor.com , we are really living in the future (at least, for this computational physicist!). Online, almost real-time conversion of equations into code, with the sort of errors made and correcting feedback necessary for student supervision anyway. 🧪

Blog 119—"The Election, Lao Tzu, a Cup of Water," November 2016 www.ursulakleguin.com/blog/119-the...