Following our "What's new in GROMACS 2026" webinar today we have another webinar in 2 weeks where we will focus on #GROMACS performance

🗓️ 17 March 2026, 15:00 CET
✍️ bioexcel.eu/oryy

#webinar #moleculardynamics
@gromacs.bsky.social

Webinar: What’s new in GROMACS 2026.0 (2026-03-03) Date: 3 March 2026 Time: 15:00 CET Registration Abstract This webinar gives an overview of the new features and performance improvements that are included in the recently released 2026.0 version of G...

Hurry! 🏃‍♀️🏃‍♂️

Last chance to register for our webinar tomorrow: "What's new in GROMACS 2026.0"

🗓️ 3 March 2026, 15:00 CET
✍️ bioexcel.eu/cpok

#webinar #moleculardynamics #GROMACS
@gromacs.bsky.social

If you are a #GROMACS user and/or interested in #moleculardynamics simulations join us next week for our "What's new in GROMACS 2026.0" #webinar

🗓️ 3 March 2026, 15:00 CET
✍️ bioexcel.eu/cpok

@gromacs.bsky.social

Assessing TEM, CTX-M, and KPC2 With Molecular Docking and Molecular Dynamic Simulation | Everyday Is A School Day 🧬 Testing beta-lactamase resistance with AlphaFold + DiffDock + GROMACS! Watch clavulanic acid bind TEM-5, CTX-M-15, KPC-2, and get rejected by TEM-30. Simulation confirms biology! 🔬💊

🧬 Testing beta-lactamase resistance with AlphaFold + DiffDock + GROMACS! Watch clavulanic acid bind TEM-5, CTX-M-15, KPC-2, and get rejected by TEM-30. Simulation confirms biology! 🔬💊 #gromacs #diffdock #chimerax #moleculardynamic #alphafold

GROMACS 2026 is out!

If you want to hear about the new features and performance improvements join our #webinar:

🗓️ 3 March 2026, 15:00 CET
✍️ bioexcel.eu/cpok

#moleculardynamics #GROMACS
@GMX_TWEET

Exploring Molecular Docking & Molecular Dynamic Simulations - A Note To Myself | Everyday Is A School Day 🧬 Explored molecular docking & MD simulations with penicillin binding to PBP2x — lots of stumbling through GROMACS but slowly piecing it together! 💊 Still much more to learn, but we're getting there! ...

🧬 Explored molecular docking & MD simulations with penicillin binding to PBP2x — lots of stumbling through GROMACS but slowly piecing it together! 💊 Still much more to learn, but we’re getting there! 🔬 #gromacs

Gromacs logo

Looking to run your molecular dynamics simulations with #GROMACS on large supercomputers? Join this workshop (organised by NHR Süd-West in @goetheuni.bsky.social) to efficiently use HPC resources!

🗓️ When: 13/03/26, 9AM-6PM
🌍 Where: Goethe University
✅ Info & registration: indico.global/event/17112/

Learn how to get the most out of your #moleculardynamics simulations with #GROMACS

Register for our #webinar

🗓️ 17 March 2026, 15:00 CET
✍️ bioexcel.eu/oryy

#compchem

🥸Don't miss this excellent @bioexcelcoe.bsky.social #webinar! News about #GROMACS @gromacs.bsky.social #MD #simulations #compchem

Find out what new features and improvements come with the new release of #GROMACS 2026

🗓️ 3 March 2026, 15:00 CET
✍️ bioexcel.eu/cpok

#webinar #moleculardynamics #compchem

Virtual Winter School on Computational Chemistry - Q-Chem Workshop Online congress discussing state of the art computational chemistry

Today's #GROMACS workshop was awesome (videos already available)! 🎉
Tomorrow we close the 2026 #VWSCC with a bang: #Q-Chem is hosting a workshop in two sessions - 9:00 AM CET and 10:00 PM CET - so attendees from all timezones can participate.
Don't miss it! #CompChem

winterschool.cc/program/day-...

Virtual Winter School on Computational Chemistry - Home Online congress discussing state of the art computational chemistry

🚀 Tomorrow (08:55 CET) the 2026 Virtual Winter School on Computational Chemistry begins!
🧪 Five days of free talks, Single-Figure Presentations, round tables, and workshops by #Q-Chem and #GROMACS.
🏅 SFP submitters and GROMACS workshop participants receive certificates.

#CompChem #VWSCC

Original post on mathstodon.xyz

🚀 Tomorrow (08:55 CET) the 2026 Virtual Winter School on Computational Chemistry begins!
🧪 Five days of free talks, Single-Figure Presentations, round tables, and workshops by #Q-Chem and #GROMACS.
🏅 SFP submitters and GROMACS workshop participants receive certificates.

#CompChem #VWSCC […]

Original post on fediscience.org

❄️ **The Virtual Winter School on Computational Chemistry (#VWSCC) starts in one week!** ❄️

💻 The event is fully online and free of charge.
📊 Submit your **Single-Figure Presentation (SFP)** to earn a participation certificate,
🧪 enjoy workshops led by the #Q-Chem and #GROMACS teams,
🎓 and […]

Original post on mathstodon.xyz

❄️ **The Virtual Winter School on Computational Chemistry (#VWSCC) starts in one week!** ❄️

💻 The event is fully online and free of charge.
📊 Submit your **Single-Figure Presentation (SFP)** to earn a participation certificate,
🧪 enjoy workshops led by the #Q-Chem and #GROMACS teams,
🎓 and […]

Virtual Winter School on Computational Chemistry - Home Online congress discussing state of the art computational chemistry

❄️ The Virtual Winter School on Computational Chemistry starts in one week! ❄️

💻 Online and free.
📊 submit an SFP to earn a participation certificate,
🧪 Enjoy workshops by the #Q-Chem and #GROMACS teams,
🎓 Lectures by leading experts

⏰ SFP submission deadline: JAN 21st, 23:59 CET

#CompChem #ChemSky

Webinar: Mastering the Accelerated Weight Histogram Method: from Principles to Practice (2026-01-20) Date: 20 January 2026 Time: 15:00 CET Registration Abstract The Accelerated Weight Histogram method (AWH) is an enhanced sampling technique for molecular dynamics simulations, capable of speeding up ...

Join us next week for our #webinar on "Mastering the Accelerated Weight Histogram method"

🗓️ 20 January 2026, 15:00 CET
✍️ bioexcel.eu/5t76

We'll present 2 new tutorials covering AWH implementation in #GROMACS

Suitable for novice and advanced users

#moleculardynamics #enhancedsampling

🧪 In the spirit of #OpenScience and community-driven research, I’m happy to share a set of three tutorials I’ve created on how to build complex metalloprotein–ligand–cofactor systems using GROMACS with the AMBER force field.

#MolecularDynamics #GROMACS #MSCA #compchem #chemsky

1/n

The recording of our #webinar on the #GROMACS tutorial suite is now available and you can ask any questions related to this via the forum until the 20 December

🎦bioexcel.eu/4m5m

#moleculardynamics

🔜 Join us tomorrow at 15:00 CET (UTC+1) to hear about "The GROMACS tutorial suite: from basic to advanced applications"

Registration is still open: bioexcel.eu/4m5m

#webinar #moleculardynamics #GROMACS

Join us for our next #webinar where we will provide an overview of the #GROMACS Tutorials Suite

We will cover different methods and installation of all the necessary software requirements

🗓️ 2 December 2025, 15:00 CET
✍️ bioexcel.eu/4m5m

#moleculardynamics #freeenergy #enhancedsampling

#lysozyme (cyan) shown here is from the Hen Egg-White and interacting with water molecules (Red & White). Molecular dynamics simulation done by #GROMACS and animation rendered by #ucsfchimerax using pdb entry 1AKI.
#mdsimulation #moleculardynamicsimulation

GROMACS Halo Exchange Redesign Boosts Strong Scaling via GPU‑NVSHMEM

GROMACS’s halo‑exchange now runs fully on GPUs via NVSHMEM, achieving up to 2× faster multi‑node scaling and 1.5× intra‑node speed‑up over NVLink. Read more: getnews.me/gromacs-halo-exchange-re... #gromacs #nvshmem

4️⃣ Featuring the fourth of our showcase projects

Upgrading GROMACS to handle billion-atom systems and enhancing I/O performance and precision, making the first-ever whole-cell simulation possible ➡️ bioexcel.eu/uw67

#MolecularDynamics #GROMACS #ComputationalBiology

2⃣ Featuring the second of our showcase projects

Through a combination of AlphaFold2 and other tools we are bypassing the limits of traditional MD simulations ➡️ bioexcel.eu/dvy3

#Proteins #MolecularDynamics #GROMACS #AlphaFold2

(A) A Visualization of the A8 miniprotein rendered using UCSF ChimeraX, with the protein backbone as ribbons, and the A16F residue involved in alchemical transformation shown as "licorice". (B) A comparison of the 45 unoptimized intermediates (top) 26 optimized intermediates.(C) Traces of average free energy estimates over time for five 40-ns EE simulations using the unoptimized values (black), and five 40-ns EE simulations using the optimized values (green). Shaded regions denote standard deviations over the five trajectories. (D) Traces of the average Wang-Landau bias increment over time for unoptimized (black) versus optimized (green) simulations. Shaded regions denote standard deviations.

Does it work in realistic systems? You bet! Here’s one leg of a relative binding free energy calculation where we alchemically transform Ala to Phe using #pmx in #GROMACS. Optimized intermediates yield EE simulations with much better convergence.

5/7

The tutorial uses #GROMACS as the simulation engine. Find this and other #workflow examples here ➡ bit.ly/3xzZJ0q

#BioBB enables automated system preparation, simulation and analysis, making your workflows and environment reproducible and #FAIR

Sudarshan Behera gave an intro to free energy calculations followed by a #tutorial on using #pmx and #GROMACS to set up a ligand-binding relative free energy calculation study

Access the tutorial ➡ bit.ly/45Bcp3V and a #webinar on the topic ➡ bit.ly/3XjSJxf 📹

@sudars.bsky.social

This was illustrated during the hands-on session on calculating the potential of mean force (PMF) along a reaction coordinate using the AWH method in #GROMACS

Find the #tutorial here ➡ bit.ly/4c8xeWG and our #webinar on its application ➡ bit.ly/3xqERbY 📽️