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MDAnalysis

@mdanalysis.bsky.social
432 followers 35 following 59 posts

Working with data in the molecular sciences. www.mdanalysis.org

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MDAnalysis @mdanalysis.bsky.social · 02/09/2026
Due to overwhelming interest, we've increased capacity to 50 spots! 🎉 We are also still collecting names for the waitlist. Don't miss out - register by the September 4 deadline for this exciting workshop on visualizing molecular dynamics trajectories in Molecular Nodes!
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Micaela Matta @micaelamatta.bsky.social · 26/08/2026
😎 Delighted to be amongst the awardees of a RSMF with @mdanalysis.bsky.social 🥳 We will be hiring a #RSE based in my group to perform key #maintenance tasks - job ad coming soon!
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MDAnalysis @mdanalysis.bsky.social · 26/08/2026
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...
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Micaela Matta @micaelamatta.bsky.social · 26/08/2026
@mdanalysis.bsky.social Poster session and swag giveaway in full swing! #ACSFall26
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MDAnalysis @mdanalysis.bsky.social · 25/08/2026
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
ACS Fall 2026 digital ad for a poster titled, MDAnalysis: An open-source Python library for the analysis of molecular dynamics simulations, to be given by Dr. Irfan Alibay, an MDAnalysis Core Developer. ACS Fall 2026 is taking place August 23-27 in Chicago.
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MDAnalysis @mdanalysis.bsky.social · 24/08/2026
#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...
ACS Fall 2026 digital ad for a talk titled, MDAKits: FAIR ecosystem for community-driven molecular simulation analysis, to be given by Dr. Micaela Matta, an MDAnalysis Core Developer. ACS Fall 2026 is taking place August 23-27 in Chicago.
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MDAnalysis @mdanalysis.bsky.social · 21/08/2026
We are running an in-person Molecular Nodes workshop! 🗓️ Sept. 17-18, 2026 🕐 Day 1: 10:00-17:00 BST, Day 2: 10:00-15:30 BST 📍 @kingscollegelondon.bsky.social, Strand Campus 💷 Free, with lunch and coffee ❗ Application Deadline: Sept. 4 at 23:59 BST 🔗 Register here: www.mdanalysis.org/2026/08/18/m...
Trajectory image rendered in Molecular Nodes
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MDAnalysis @mdanalysis.bsky.social · 12/08/2026
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...
Event flyer for MDAnalysis at ACS Fall 2026 in Chicago, August 24–27, 2026. Lists MDAnalysis presentations and events, including as part of the ACS Fall 2026 program an MDAKits talk on Monday at 4:50-5:10 PM CDT and an MDAnalysis poster on Tuesday at 6:00-8:00 PM CDT, as well as a tutorial on Thursday at 3:00-3:45 PM CDT as part of the OMSF Stack Tour at University of Illinois Chicago and an MDAnalysis Meetup networking event Thursday evening at REGGIES’ Roof Deck.
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MDAnalysis @mdanalysis.bsky.social · 10/08/2026
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...
Screenshot of MDAnalysis Dashboard (mdadash)
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MDAnalysis @mdanalysis.bsky.social · 13/07/2026
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
Open Molecular Software Foundation logo
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MDAnalysis @mdanalysis.bsky.social · 13/07/2026
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
American Chemical Society logo
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MDAnalysis @mdanalysis.bsky.social · 26/05/2026
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... .
mdanalysis.org
Google Summer of Code Students 2026 · MDAnalysis
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MDAnalysis @mdanalysis.bsky.social · 01/05/2026
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.
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MDAnalysis @mdanalysis.bsky.social · 23/02/2026
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.
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MDAnalysis @mdanalysis.bsky.social · 15/11/2025
To keep offering events like this and improving on them, we look forward to hearing about your experience. To share your thoughts, including what barriers might have prevented you from attending, please take a moment to fill out this short, anonymous survey form: forms.gle/jTYKGNEYZHFr...
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MDAnalysis @mdanalysis.bsky.social · 12/11/2025
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.
In-person participants at the MDAnalysis 2025 User Group Meeting (online participants not shown).
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MDAnalysis @mdanalysis.bsky.social · 10/11/2025
Our MDAnalysis User Group Meeting 2025 is in full swing in sunny Arizona ! www.mdanalysis.org/pages/ugm2025/
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MDAnalysis @mdanalysis.bsky.social · 07/11/2025
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. 🧡
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Cole Group @colegroupncl.bsky.social · 15/10/2025
It's ligand-focussed day at the #CCPBioSim training week, and we've been using @openforcefield.org & @openmm.org to parameterise and run protein-ligand MD, and @mdanalysis.bsky.social & ProLIF for analysis! #compchem
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MDAnalysis @mdanalysis.bsky.social · 27/10/2025
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!
mdanalysis.org
Release 2.10.0 of MDAnalysis · MDAnalysis
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MDAnalysis @mdanalysis.bsky.social · 18/07/2025
🧵 In this thread, we introduce Lillian Chong (Univ. of Pittsburgh) and Matthias Heyden (ASU) as keynote speakers for the #mdaUGM2025! Register now to hear these talks on novel molecular simulation and analysis strategies. 📅 Nov 9–11 📍 Arizona State University 🔗 www.mdanalysis.org/2025/07/15/u...
mdanalysis.org
UGM 2025 Announcements – Keynote Speakers, Workshop Hosts, and Registration Deadline Extension · MDAnalysis
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Oliver Beckstein [he/him] @orbeckst.bsky.social · 16/07/2025
Come to the @mdanalysis.bsky.social User Group Meeting at Arizona State University in November. See www.mdanalysis.org/2025/07/15/u... for our keynote speakers and more updates. Great opportunity for junior researchers to present their work and to network with the MDAnalysis community.
MDAnalysis User Group Meeting (logo)
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MDAnalysis @mdanalysis.bsky.social · 18/07/2025
🗞️ Good news! Abstract and travel bursary applications for #mdaUGM2025 (Nov 9–11 @ ASU) are still being accepted — registration is now on a rolling basis. Details and a link to the registration form are found on the #MDAnalysis blog: www.mdanalysis.org/2025/07/15/u... #MolecularDynamics #OpenSource
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MDAnalysis @mdanalysis.bsky.social · 11/07/2025
🚨 Deadline coming up! 🎯 Don’t miss your chance to present at the #mdaUGM2025 — abstract + travel bursary applications due July 15! Meet the community, share your work, learn from others, and get support to attend. 🔗 Info: www.mdanalysis.org/pages/ugm2025/ #MDAnalysis #OSS #MolecularDynamics #UGM
mdanalysis.org
UGM 2025 · MDAnalysis
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MDAnalysis @mdanalysis.bsky.social · 20/05/2025
#mdaUGM2025 is officially happening! Abstracts and travel bursary applications are being accepted from now until the July 15, 2025 deadline: www.mdanalysis.org/2025/04/13/u.... 🗓️ November 9-11, 2025 📍Tempe, Arizona, USA (and online) #open-source-software #molecular #simulations #streaming
MDAnalysis UGM logo
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MDAnalysis @mdanalysis.bsky.social · 19/03/2025
Do you like coding in #Python? Have you been using #MonteCarlo methods or running #MD simulations? Working with MDAnalysis and @westpasoftware.bsky.social on a GSoC 2025 project may be just for you! For details, read our blog post: www.mdanalysis.org/2025/02/28/g.... Pre-proposal deadline: Mar 21
WESTPA logo
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MDAnalysis @mdanalysis.bsky.social · 17/03/2025
Friendly reminder that this is the last week to submit your pre-proposals if you are interested in working with MDAnalysis in the GSoC 2025 program (⏱️ **Deadline: March 21st**). Read our GSoC blog post for full details: www.mdanalysis.org/2025/02/28/g....
mdanalysis.org
Google Summer of Code 2025 · MDAnalysis
working with data in the molecular sciences
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MDAnalysis @mdanalysis.bsky.social · 17/03/2025
MDAnalysis 2.9.0 (and its blog post) is out: www.mdanalysis.org/2025/03/11/r...! Includes: * Additional Gromacs/distopia/parallel analysis support * New "water"/"precision" keywords 🙏 to the release's 10 contributors (3 new), and to @numfocus.bsky.social/@chanzuckerberg.bsky.social for support.
mdanalysis.org
Release 2.9.0 of MDAnalysis · MDAnalysis
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MDAnalysis @mdanalysis.bsky.social · 03/03/2025
MDAnalysis is participating in Google Summer of Code 2025! Do you like #coding to solve problems in #biophysics #chemistry or #materials? Read our blog on how to apply: www.mdanalysis.org/2025/02/28/g.... Pre-proposals are due March 21st. We value transparency; please communicate in public forums.
Google Summer of Code logo
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MDAnalysis @mdanalysis.bsky.social · 12/12/2024
🎉 Small Development Grant by @numfocus.bsky.social for Advanced Molecular Visualizations with #MolecularNodes and @blender3d.bsky.social! @yuxuanzhuang.bsky.social and @bradyajohnston.bsky.social will build an API & integrate with @projectjupyter.bsky.social. See www.mdanalysis.org/2024/12/12/s...
Visualization of part of a protein with MDAnalysis and Blender/MolecularNodes together with Python code to generate the image.
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MDAnalysis @mdanalysis.bsky.social · 27/11/2024
We released MDAnalysis 2.8.0 🚀 See the blog post www.mdanalysis.org/2024/11/22/r... . Highlights: (1) all code under the GNU Lesser General Public License, (2) new Guesser API, (3) general parallelization for analysis tools, (3) DSSP analysis class, (4) more MDAKits.
mdanalysis.org
Release 2.8.0 of MDAnalysis · MDAnalysis
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MDAnalysis @mdanalysis.bsky.social · 16/08/2024
Your opinion matters! 🌟 If you haven't already, please take a moment to share your thoughts about MDAnalysis communications and resources: www.mdanalysis.org/2024/07/31/s.... The survey deadline is August 31st.
mdanalysis.org
MDAnalysis Community Survey 2024 · MDAnalysis
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MDAnalysis @mdanalysis.bsky.social · 01/08/2024
Do you use or contribute to MDAnalysis? Have you attended MDAnalysis events? We invite all community members to participate in a survey before Aug 31 to help us foster an inclusive and supportive community and develop a communications strategy: www.mdanalysis.org/2024/07/31/s.... Thanks in advance!
mdanalysis.org
MDAnalysis Community Survey 2024 · MDAnalysis
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MDAnalysis @mdanalysis.bsky.social · 12/07/2024
⏰ It's almost that time for the #mdaUGM2024 registration deadline (July 14, midnight anywhere on Earth). Sign up now to secure your spot: www.mdanalysis.org/pages/ugm202... We look forward to seeing you there!
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MDAnalysis @mdanalysis.bsky.social · 08/07/2024
🚨 There is only ~1 week left to register for the #mdaUGM2024 before the deadline, July 14th! Register now to join us in London Aug 21-23 for exciting talks, interesting discussions and an interactive hackathon related to all things #MD and #OSS: mdanalysis.org/pages/ugm202...
MDAnalysis UGM 2024
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MDAnalysis @mdanalysis.bsky.social · 26/06/2024
Greetings from the joint MDAnalysis / MolSSI hybrid workshop at ASU: from users to developers in the analysis of molecular simulations with software engineering best practices and MDAKits mdanalysis.org/2024/05/14/A... : ~45 in-person attendees+instructors and ~80 online.
group photo from the MDAnalysis/MolSSI Workshop at ASU, June 24-25, 2024
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MDAnalysis @mdanalysis.bsky.social · 18/06/2024
📢 One of MDAnalysis's very own core developers, Richard Gowers, will be giving a CCPBioSim industry talk June 19th, from 14:00-15:30 BST. Read more and access the link to register in our latest blog post: www.mdanalysis.org/2024/05/30/c....
mdanalysis.org
CCPBioSim Industry Talk by Richard Gowers (MDAnalysis Core Developer) · MDAnalysis
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MDAnalysis @mdanalysis.bsky.social · 29/05/2024
MDAnalysis is thrilled to be working with 4 amazing new contributors through the @ggl.bsky.social Summer of Code and Outreachy programs. Meet them all and learn more about the projects they will be working on over the next few months in our new blog post: www.mdanalysis.org/2024/05/27/g...
Google Summer of Code logoOutreachy logo
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MDAnalysis @mdanalysis.bsky.social · 17/05/2024
📢📢 Registration for #mdaUGM2024 is now open! Join us in London from 21-23 Aug to talk about all things MDAnalysis. You also won't want to miss the talks from our keynote speakers, Drs. Antonia Mey and Francesca Stanzione. Register now to secure your place: www.mdanalysis.org/pages/ugm202...
mdanalysis.org
UGM 2024 · MDAnalysis
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MDAnalysis @mdanalysis.bsky.social · 14/05/2024
Register for our joint MDAnalysis/MolSSI workshop at Arizona State University on June 24th-25th 2024. Attendance is free, travel bursaries are available, register for in-person or online attendance at www.mdanalysis.org/2024/05/14/A... Registration deadline is soon, May 27, 2024.
MDAnalysis Workshop June 24-25th 2024, Arizona State University. Stylized saguaro cactus with flowers shaped like the MDAnalysis logo.
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MDAnalysis @mdanalysis.bsky.social · 24/04/2024
Save the date: June 24th & 25th: Joint MDAnalysis/MolSSI workshop at Arizona State University. Details to follow. www.mdanalysis.org/2024/04/24/A...
MDAnalysis Workshop June 24-25th 2024 at Arizona State University. A Saguaro cactus in the desert with flowers shaped like the MDAnalysis logo.
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MDAnalysis @mdanalysis.bsky.social · 15/04/2024
🚨 Last call (TODAY) for abstract submissions for the #mdaUGM2024 ! Submit here: docs.google.com/forms/d/e/1F... Read more about the user group meeting here: www.mdanalysis.org/pages/ugm2024/
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MDAnalysis @mdanalysis.bsky.social · 05/04/2024
Do you know Python and want to learn about analysing molecular simulations data? Join us 10 May at University College London for an MD trajectory analysis using MDAnalysis workshop! The deadline to register is 9 April (£10, includes lunch). Read more and register: www.mdanalysis.org/2024/03/30/t...
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MDAnalysis @mdanalysis.bsky.social · 15/03/2024
Our next keynote speaker for the #mdaUGM2024 is Dr. Francesca Stanzione, a Senior Scientist at Sosei Heptares! Read more on the MDAnalysis blog: mdanalysis.org/2024/03/14/u...
Dr. Francesca Stanzione, Senior Scientist, Sosei Heptares. Francesca is a computational chemist with over a decade expertise in target assessment, hit identification and lead optimisation. After obtaining a Ph.D. in Biotechnology, Francesca embarked on a distinguished career path. With five years of postdoctoral fellowships Francesca’s work centered on characterising the structural and dynamical properties of complex biological systems, including proteins and protein-ligand complexes, biological membranes and biomaterials. In 2023, Francesca joined Sosei Heptares, a renowned player in the pharmaceutical industry, where she now provides invaluable computational support to a variety of drug discovery campaigns. Prior to her role at Sosei Heptares, Francesca was at the Cambridge Crystallographic Data Centre (CCDC), working closely with software developers to help the development and enhancement of computational tools for drug discovery.
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MDAnalysis @mdanalysis.bsky.social · 15/03/2024
Meet our first keynote speaker for the #mdaUGM2024: Dr. Antonia Mey, a Chancellor's Fellow at the University of Edinburgh School of Chemistry! Read more on our blog: mdanalysis.org/2024/03/14/u...
Dr. Antonia Mey, Chancellor's Fellow, University of Edinburgh School of Chemistry. Antonia has worked on Markov State models with Frank Noe and alchemical free energy calculations with Julien Michel before starting her own research group in 2020. Her group works on computational biophysics problems using machine learning and simulations to understand protein function. She is an advocate for open-source software and diamond open access publishing models. She has contributed to pyEmma, BioSimSpace and she and her group (https://mey-research.org) are avid users of MDAnalysis.
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MDAnalysis @mdanalysis.bsky.social · 15/03/2024
Happy Friday! We have exciting #mdaUGM2024 updates: www.mdanalysis.org/2024/03/14/u... 1️⃣ Meet 2 of our keynote speakers: Drs. Antonia Mey and Francesca Stanzione! We will introduce them in other posts. 2️⃣ The abstract and travel bursary submission deadline has been extended to April 15, 2024.
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MDAnalysis @mdanalysis.bsky.social · 14/03/2024
📢 Tomorrow, March 15th is the deadline for submitting your pre-proposals to work with MDAnalysis in #GSOC 2024! For more details, visit our blog post: www.mdanalysis.org/2024/02/27/g...
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MDAnalysis @mdanalysis.bsky.social · 08/03/2024
📢 One week left to get your abstracts submitted for #mdaUGM2024 (Deadline: March 15th)! www.mdanalysis.org/2024/02/01/a... We also have a small number of travel bursaries to award to help you get to London. Apply for a bursary when you submit your abstract.
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MDAnalysis @mdanalysis.bsky.social · 28/02/2024
MDAnalysis will be in GSoC 2024! Do you have experience with MD or other simulations, and like coding to solve problems in biophysics/chemistry/materials? Read our blog on how to apply to work on MDAnalysis: www.mdanalysis.org/2024/02/27/g... Start early! Pre-proposals are due by March 15th.
mdanalysis.org
Google Summer of Code 2024 · MDAnalysis
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MDAnalysis @mdanalysis.bsky.social · 05/02/2024
Do you know some Python but want to learn about analyzing and visualizing molecular simulation data? Join us Feb 28 at 3:00 UTC for a free workshop on a basic workflow with MDAnalysis and Molecular Nodes! Spots are limited, so make sure to apply before Feb 19: www.mdanalysis.org/2024/02/05/m...
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