C’est avec beaucoup de tristesse que je vous fais part du décès de Richard Lavery survenu le 13 avril 2026. La cérémonie d’enterrement se tiendra le vendredi 24 avril à 10h30 au crématorium de Bron,…... C’est avec beaucoup de tristesse que je vous fais part du décès de Richard Lavery survenu le 13 avril 2026. La cérémonie d’enterrement se tiendra le vendredi 24 avril à 10h30 au crématorium de Bron, ...

I was truly heartbroken to hear about Richard's passing.
He was a great mentor and the one who introduced me to the amazing world of proteins. Richard would see the beauty in science, and science in daily life objects, and his vision really shaped my own approach of biomolecular modeling.

VIAMD now supports reading DCD trajectory files.
You can load and analyze trajectories directly within VIAMD as with other formats by first dropping a pdb file followed by a dcd trajectory. Give it a try and let me know what you think! github.com/scanberg/via...

#VIAMD #MolecularDynamics #Compchem

You can now define some default coloring per element in VIAMD. On top of it, you can choose a specific atom-type coloring. Also works for @veloxchem.bsky.social files. #compchem

#compchem colleagues,

Want to learn about @veloxchem.bsky.social and @viamd.bsky.social?

Join us at The eChem workshop "Quantum Chemistry with Jupyter Notebooks", will take place in Marseille (France) from May 18th to May 22nd, 2026.

Information & registration:
echemarseille26.sciencesconf.org

So?

Have a jiggly weekend! #compchem

16th Edition of the European Symposium on Computing pi-Conjugated Compounds (CPiC), organized by Silvio Osella, CeNT, Univ. of Warsaw cpic16.cent.uw.edu.pl
#CompChemSky

Thanks again, Silvio, for the great organization!

Theor. Chem. Acc. (a @springer.springernature.com journal) sponsors the poster session of the 16th edition of the European Symposium on Computing Conjugated Compounds, greatly organized by Silvio Osella and taking place in Warsaw during these days. Thank you for hosting us!

#theochem #compchem

User interface of the CrystalNets web app

Architecture of the CrystalNets web app, showing client-side and server-side tasks.

“CrystalNets: a web app for topology determination of crystalline structures” — our latest preprint on @chemrxiv.org doi.org/10.26434/che...

Looking forward to the flat earth model. 🤪

Kamoulox !

🤝 Our collaboration with other leading EU #HPC Centres of Excellence has resulted a white paper providing guidance and best practices for CoEs aiming to build their #innovation and #commercialisation capabilities

Read more: bioexcel.eu/k7b9
DOI: dx.doi.org/10.13140/RG....

VeloxChem Quantum–Classical Interoperability for Modeling of Complex Molecular Systems Being a program written primarily in Python that strictly adheres to modern object-oriented software engineering and parallel programming practices, VeloxChem is shown to be suitable for the development of (semi)automatized workflows that extend its scope from first-principles quantum chemical purism to hybrid quantum–classical interoperability and some degree of semiempiricism. Methods are presented for building complex systems such as metal–organic frameworks, constructing molecular mechanics and interpolation mechanics force fields, conformer searches, system solvation, determining free energies of solvation, and determining free energy profiles of reaction pathways using the empirical valence bond method. The implementations are made intuitive with opportunities for interactive plotting and 3D molecular structure illustrations through the use of Jupyter notebooks.

Check out our latest paper! #compchem You will find descriptions and short examples of how VeloxChem integrates quantum chemistry with classical methods.
doi.org/10.1021/acs....

#compchem You can use viamd to read and analyze @veloxchem.bsky.social output file. You can read more about it following this link: github.com/scanberg/via...

C'est le problème des pauvres, ils sont pas suffisamment disrupteur pour trouver des solutions contre le changement climatique.

You can now save Ultra HD (8k) resolution screenshot in VIAMD, with or without the GUI. Here illustrated on a visualization of a Moebius ring calculated with @veloxchem.bsky.social. #compchem

Come and visit us at the @veloxchem.bsky.social booth at #watoc #compchem.

Road trip to #watoc! See you there. #compchem

Hi Jean-Philip. Long time no see. Pass by the @veloxchem.bsky.social booth if you have time.

On my way to the World Association of Theoretical and Computational Chemists (WATOC) meeting in Olso.

#WATOC #CompChemSky #ChemSky

www.watoc2025.no

I am sorry but the otter is the goat skogsduva.

See you there. I'll be at the @veloxchem.bsky.social booth. Presenting our QM software as well as @viamd.bsky.social. #WATOC #compchem

Signez la pétition Sauvons le Palais de la découverte

Pour la réouverture du palais de la découverte ! chng.it/gncnBRZnTc

Frontiers | Interactive visualization of large molecular systems with VTX: example with a minimal whole-cell model VTX is an open-source molecular visualization software designed to overcome the scaling limitations of existing real-time molecular visualization software wh...

www.frontiersin.org/journals/bio...

Asymmetric Nature of MscL Opening Revealed by Molecular Dynamics Simulations The bacterial mechanosensitive channel, MscL, opens in response to elevated membrane tension during osmotic shock. Some mutations, like L17A and V21A, can reduce the activation tension threshold, thus...

MscL channel opens up asymmetrically! Check out our latest story, spearheaded by my brilliant postdoc Olga

pubs.acs.org/doi/10.1021/...

Happy #pride month! We believe that chemistry is for everyone. In the face of opposition that threatens the progress we've made, it's never been more important for us to promote equality of opportunities and make chemistry as open, inclusive and diverse as it should be: buff.ly/1dShs0l #ChemSky

See you there. I will be at the @veloxchem.bsky.social booth.

Surprisingly, the UMA (by meta) model captures the bond-breaking process in the carbon nanotube stretching test, similar to GFN2-xTB. I hadn't expected deep learning models to extrapolate over bond lengths.
#compchemsky #chemsky

Get inside a bacterial cell with this cool combination of @cg-martini.bsky.social and @viamd.bsky.social

Also check out our recent webinars on each:

🎬 Whole cell simulation with Martini ▶️ youtu.be/fvFaPgSoM90

🎬 Visual analysis of #moleculardynamics with VIAMD ▶️ youtu.be/wVENzcx0XmQ