Avogadro 2.0's rendering was rebuilt for modern GPUs. Smooth even with tens of thousands of atoms.

Real-time shadows and ambient occlusion give depth and clarity — and a new layer system lets you hide solvent, toggle styles, and focus on what matters.

#opensource #openscience #compchem

Latest group preprint: “𝐅𝐚𝐬𝐭𝐞𝐫 𝐌𝐨𝐥𝐞𝐜𝐮𝐥𝐚𝐫 𝐃𝐲𝐧𝐚𝐦𝐢𝐜𝐬 𝐰𝐢𝐭𝐡 𝐍𝐞𝐮𝐫𝐚𝐥 𝐍𝐞𝐭𝐰𝐨𝐫𝐤 𝐏𝐨𝐭𝐞𝐧𝐭𝐢𝐚𝐥𝐬 𝐯𝐢𝐚 𝐃𝐢𝐬𝐭𝐢𝐥𝐥𝐞𝐝 𝐌𝐮𝐥𝐭𝐢𝐩𝐥𝐞 𝐓𝐢𝐦𝐞-𝐒𝐭𝐞𝐩𝐩𝐢𝐧𝐠 𝐚𝐧𝐝 𝐍𝐨𝐧-𝐂𝐨𝐧𝐬𝐞𝐫𝐯𝐚𝐭𝐢𝐯𝐞 𝐅𝐨𝐫𝐜𝐞𝐬” which introduces the DMTS-NC approach, a strategy designed to further accelerate atomistic molecular dynamics simulations using foundation neural network models.

👉 https://arxiv.org/abs/2602.14975

We’ve developed a distilled multi-time-step (DMTS) strategy that leverages non-conservative (NC) forces. #compchem #machinelearning

No fooling, Avogadro 2.0.0 is finally here!

Rebuilt from the ground up: fast modern rendering, improved stability, and a platform designed for the next generation of molecular, biomolecular, and materials research and education. 🧪 ⚗️

https://avogadro.cc/install/
https://discuss.avogadro.cc/

#opensource #openscience #compchem

Something big is coming on 1 April – and no, it's not a joke.

#opensource #openscience #compchem

Our paper on the #ORCA #Python Interface OPI is published in #JCTC!

https://pubs.acs.org/doi/full/10.1021/acs.jctc.5c02141

Check it out and join the OPI community.

OPI on GitHub: https://github.com/faccts/opi
OPI documentation: https://www.faccts.de/docs/opi/docs

#FACCTs #OPI #CompChem #QuantumChem #ScientificSoftware #OpenSource

Visit our team (Jeroen Koopman, Anneke Dittmer, Joel Brenner, Severin Polonius) at the analytica in Munich to learn more about our latest software solutions. We’re looking forward to connecting and exchanging with you.

Hall A3,
Booth 503-1

#FACCTs #analytica2026 #CompChem #QuantumChem #Workflows #Automation #AI #AnalyticChem #ORCA #WEASEL #TOUCAN

Mmm.. a burger.

Or a frame from my membrane simulation.

#compchem #burger