#MDAnalysis
For Day 3 of MDAnalysis in Chicago, Core Developers are taking a short break. But the MDAnalysis fun will begin again tomorrow (Aug 27) with 2 events you won't want to miss:

🔸 @omsf.io Stack Tour | 🕐 11-11:45 AM | 🔗 events.omsf.io

🔸 MDAnalysis Meetup | 🕐 6-9 PM | 🔗 forms.gle/VNKuYuWwurLB...
August 26, 2026 at 2:57 PM
Next up at #ACSFall2026: @ialibay.bsky.social's poster on MDAnalysis:

🗓️ Tuesday, Aug 25th from 6:00-8:00 PM CDT
🔸 COMP Poster Session
😎🎁🔥 Stop by early for FREE SWAG!

And there's still time to RSVP for the MDAnalysis Meetup (with free dinner!) on Thursday, Aug 27th: forms.gle/dcon1PUUfddPgEh97
August 25, 2026 at 1:26 PM
#ACSFall2026 is underway! We are kicking off the week with @micaelamatta.bsky.social talk on MDAKits:

🗓️ Monday, Aug 24th from 4:50-5:10 PM CDT
🔸 CINF Progress with Standards in Chemistry Session

Keep the conversations going by RSVPing for the MDAnalysis Meetup Aug 27th: forms.gle/dcon1PUUfddP...
August 24, 2026 at 3:21 PM
From August 24-27, MDAnalysis will be in Chicago, IL. Join us to pick up FREE SWAG 😎🎁🔥 and say hi 👋 to Core Developers!

🟠 #ACSFall2026 | 🗓️ Aug 24-25 | 🔗 www.acs.org/events/fall....

🟠 @omsf.io Stack Tour | 🗓️ Aug 27 | 🔗 events.omsf.io

🟠 MDAnalysis Meetup | 🗓️ Aug 27 | 🔗 forms.gle/UjErj1NVv9fm...
August 12, 2026 at 9:57 AM
mdadash github.com/MDAnalysis/m... is based on the new #MD #streaming functionality in MDAnalysis that use imdclient.readthedocs.io and the IMDv3 streaming capabilities in #NAMD @lammps.bsky.social and (our development version of) @gromacs.bsky.social
Welcome to IMDClient’s documentation! — IMDClient documentation
imdclient.readthedocs.io
August 10, 2026 at 9:20 PM
Join our free online mini workshop on MDAnalysis Dashboard (mdadash), a new tool developed as part of a Google Summer of Code ( #GSoC ) 2026 project!

Learn about its features, use cases, and customization options, and try it out hands-on.

Register here: www.mdanalysis.org/2026/08/10/m...
August 10, 2026 at 3:22 PM
Excited to be in the next installment of the @omsf.io Stack Tour in Chicago August 27! Register to participate in a free hands-on tutorial delivered by MDAnalysis core developers, @ialibay.bsky.social and @micaelamatta.bsky.social. A full program and registration link are available at events.omsf.io
July 13, 2026 at 2:42 PM
MDAnalysis is going to be at #ACSFall2026 in Chicago August 23-27! We hope to see you there at our talk and/or during the poster session.

👉 Register at the official @acs.org website for the meeting: brnw.ch/21x3eNB
July 13, 2026 at 2:34 PM
We'd like to welcome Kunj Sinha, who will be working with us on an MDAnalysis-driven post-analysis interface for WESTPA this Google Summer of Code. 🎉
Congratulations to all three of the #GSoC contributors who were accepted to work with MDAnalysis and @westpasoftware.bsky.social mentors this year!

👀 🔜 🤩 Keep an eye out for a blog post coming soon where you can learn more about each of the contributors and their projects.
The Journey has begun: Meet the 1,142 Contributors for GSoC 2026, applications stats and what’s next 🧑‍💻✨

➡️ Read the full announcement here:
goo.gle/gsoc-2026-co...
#GoogleSummerOfCode #OpenSource #GSoC2026
June 9, 2026 at 4:05 PM
Coding in #GSOC 2026 has officially started for our three contributors. Read more about them and their projects in our blog post www.mdanalysis.org/2026/05/21/g... .
Google Summer of Code Students 2026 · MDAnalysis
www.mdanalysis.org
May 26, 2026 at 9:32 PM
Congratulations to all three of the #GSoC contributors who were accepted to work with MDAnalysis and @westpasoftware.bsky.social mentors this year!

👀 🔜 🤩 Keep an eye out for a blog post coming soon where you can learn more about each of the contributors and their projects.
May 1, 2026 at 8:31 PM
A new AI review! MDAnalysis/mdanalysis ⭐4.0/5.0
MDAnalysis is a mature, widely adopted Python toolkit for analyzing molecular simulations (proteins, membranes, materials), with broad support for common trajectory/topology formats (e.g., GROMACS, AMBER, N...
https://gitrated.com/MDAnalysis/mdanalysis
April 9, 2026 at 11:57 AM
MDAnalysis is participating in #GSoC 2026!

👉 Read our blog post for details on how you can apply to work with MDAnalysis through GSoC: www.mdanalysis.org/2026/02/19/g...

🗓️ Pre-proposals must be submitted by March 9.

❗For transparency and fairness, use public forums for all #GSoC communications.
📢 Meet the 2026 mentoring organizations for GSoC 2026‼️

Learn about the 185 mentoring orgs and get started with the must application tips to be a Contributor for GSoC 2026🚀

➡️ Find the full blog here: goo.gle/gsoc2026-org...
#GSoC #OpenSource #GoogleSummerofCode #Techcommunities
February 23, 2026 at 4:31 PM
The find of the week for me is RustSASA.
So fast and easy to use!

I had to work around with `rust-python-sasa` instead of using `MDAnalysis`, because I work with coarse-grained systems in MARTINI. But even then, it gave me ~6x speed-up on my analysis🙌

github.com/maxall41/Rus...
GitHub - maxall41/RustSASA: A Rust library for calculating the SASA for a protein. 5x faster than Freesasa. Based on the Shrake & Rupley algorithm.
A Rust library for calculating the SASA for a protein. 5x faster than Freesasa. Based on the Shrake & Rupley algorithm. - GitHub - maxall41/RustSASA: A Rust library for calculating the SASA fo...
github.com
February 6, 2026 at 3:22 PM
it's probably fine as it is for archival purposes, but certainly not for consumption😁

and low visibility of libraries such as gemmi/mdanalysis/biotite lead to abundance of self-written PDB/cif parcers, which imo has a lot of drawbacks.
January 10, 2026 at 1:18 PM
hey Pablo, congrats on the publication!

I imagine you started working on it before MDAnalysis introduced parallelization, so I wonder if you'd be interested in implementing it for eRMSF as described here: docs.mdanalysis.org/stable/docum...
4.2.4. Parallel analysis — MDAnalysis 2.10.0 documentation
docs.mdanalysis.org
November 22, 2025 at 11:28 PM
🎉 New publication in JCIM at @pubs.acs.org!
We present eRMSF, a Python package for ensemble-based RMSF analysis of biomolecular systems, supporting MD, PDB, and ML ensembles.
Proud to collaborate with Rodrigo Ligabue-Braun and @conradopedebos.bsky.social

pubs.acs.org/doi/10.1021/...
eRMSF: A Python Package for Ensemble-Based RMSF Analysis of Biomolecular Systems
Understanding molecular flexibility and dynamics across different structural ensembles is essential for interpreting the behavior of complex biological systems. Here, we introduce eRMSF, a fast and user-friendly Python package built with MDAKit from MDAnalysis, designed to perform ensemble-based root mean square fluctuation (RMSF) analyses. Unlike traditional approaches limited to molecular dynamics trajectories, eRMSF extends flexibility analysis to ensembles generated by different methods, such as MD simulations, BioEmu (a deep learning tool for equilibrium ensemble prediction), subsampled AlphaFold2 (AlphaFold ensemble generation), and other computational or experimental sources. By enabling RMSF calculations across heterogeneous ensembles, eRMSF provides a unified framework to evaluate residue or atomic fluctuations in both simulated and predicted structures. Users can easily customize atom, residue, or region selections, tailoring analyses to specific research questions. This approach delivers high-resolution insights into localized motions, complements global stability assessments, and reveals dynamic regions often overlooked by single-method analyses. The repository for eRMSF is available at https://github.com/pablo-arantes/ermsfkit.
pubs.acs.org
November 19, 2025 at 11:08 AM
Technical Notes: October's software push includes updates to ChimeraX, DeepRank-GNN-ESM, MDAnalysis, NGLView, NmrPipe, Open Force Field Toolkit, Open Free Energy, PowerFit, PyTOM-match-pick, RDKit, and TomoNet.

More here: buff.ly/uLpQznY

#SBGridSoftware #SBGridUpdates
SBGrid Consortium - Software Updates
The SBGrid Consortium is an innovative global research computing group operated out of Harvard Medical School. SBGrid provides the global structural biology community with support for research…
buff.ly
November 14, 2025 at 5:04 PM
The 2025 MDAnalysis User Group Meeting wrapped up. If you want to see what great talks and workshops we had, have a look at the UGM2025 repo github.com/MDAnalysis/U... . It was fantastic to have so many of you in Arizona and joining online! See you all again soon.
November 12, 2025 at 12:09 AM
Our MDAnalysis User Group Meeting 2025 is in full swing in sunny Arizona ! www.mdanalysis.org/pages/ugm2025/
November 10, 2025 at 4:25 PM
We’ve updated the MDAnalysis Code of Conduct (CoC) by adopting the @numfocus.bsky.social CoC to support a more impartial and transparent process.

Read more:
👉 www.mdanalysis.org/2025/11/07/N...

Thanks to our community for helping us keep things respectful, inclusive, and welcoming. 🧡
November 7, 2025 at 11:41 AM
We're happy to announce the new 2.10.0 release of the MDAnalysis library www.mdanalysis.org/2025/10/26/r...

It contains performance improvements, more parallel analysis tools, and the IMDv3 stream reader for directly processing running simulations.

Thanks to 25 contributors, 16 of which were new!
Release 2.10.0 of MDAnalysis · MDAnalysis
www.mdanalysis.org
October 27, 2025 at 3:55 PM
August's software push includes updates to over 20 titles including ACPyPE, AlphaPulldown, Boltz, CCP-EM, ChimeraX, CryoDRGN, Doppio, fpocket, Geneious, Gnuplot, ISOLDE, IsoNet, MDAnalysis, MemBrain-seg, Napari, NMRFx-Analyst, and many more.

More information here: buff.ly/KhZw2Tb
#SBGrid #Software
SBGrid Consortium - Software Updates
The SBGrid Consortium is an innovative global research computing group operated out of Harvard Medical School. SBGrid provides the global structural biology community with support for research…
buff.ly
September 10, 2025 at 4:03 PM
MDAnalysis recently announced its 2025 UGM, which is scheduled for November 9–11 in Tempe, Arizona, with virtual participation options available. Two keynote speakers have been confirmed: Dr. Lillian Chong (University of Pittsburgh) and Dr. Matthias Heyden (Arizona State University)! bit.ly/4ovMUdn
August 18, 2025 at 3:13 PM
The advanced bio workshop is in full swing now at the #ccp5 summer school, featuring material from ccpbiosim, @openforcefield.org, mdanalysis & @ppxasjsm.bsky.social. Expertly taught by @matteodegiacomi.bsky.social & @jjguven.bsky.social
July 29, 2025 at 3:29 PM