#gromacs — Public Fediverse posts on home.social

Robyn @[email protected] · 2026-08-07 · 23:44 UTC

Can I actually use light in MD simulations?
For example, to analyze deflection or scattering? 🤔

#gromacs #mdsimulation #openmm #amber

Henrique C. S. Junior @[email protected] · 2026-01-26 · 00:21 UTC

🚀 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

https://winterschool.cc/

#vwscc #compchem #gromacs #q

Henrique C. S. Junior @[email protected] · 2026-01-19 · 11:32 UTC

❄️ **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 attend lectures by leading experts across different areas of computational chemistry.

⏰ SFP submission deadline: January 21st, 23:59 CET
🚀 Do not miss this opportunity!

🔗 More information and registration:
👉 https://winterschool.cc

#vwscc #q #gromacs

Henrique C. S. Junior @[email protected] · 2026-01-19 · 11:25 UTC

❄️ **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 attend lectures by leading experts across different areas of computational chemistry.

⏰ SFP submission deadline: January 21st, 23:59 CET
🚀 Do not miss this opportunity!

🔗 More information and registration:
👉 https://winterschool.cc

#gromacs #q #vwscc

Robyn @[email protected] · 2025-07-11 · 05:58 UTC

Oh man. Ich weiß auch nicht, warum die Betreuung von Promovierenden so viel Spaß macht.

Aber das gemeinsame Brainstorming und Probleme lösen, das fetzt einfach total.

Hat alles voll die Sogwirkung. Und mit jedem Paper und weiteren Tool tut sich direkt ein neues Rabbit Hole auf. 😅😂🫣

Aktuell betreue ich eine Doktorandin, die Proteinsimulation macht.

#Gromacs #Alphafold #PyMOL

#gromacs #alphafold #pymol

PSDI @[email protected] · 2025-01-08 · 09:08 UTC

🔷 Production of #AiiDA plugins for provenance capture from #GROMACS and Amber simulation engines
🔷 Development of #onlinedatabase for storing #workflows

Know more! Click the link to get more details about our Demonstrators▶️ https://lnkd.in/gN-WhhvN

#aiida #gromacs #onlinedatabase #workflows

Keiran Rowell @[email protected] · 2024-10-09 · 23:48 UTC

Okay, who snuck in a #Tricky quote into #GROMACS ?!

https://youtu.be/nDYeb6PeixQ

#triphop #moleculardynamics #scientificcomputing

#tricky #gromacs #triphop #moleculardynamics #scientificcomputing

Keiran Rowell @[email protected] · 2024-09-26 · 02:44 UTC

Good to see #GROMACS has fortune message every time I call 'help'. Let's see if they can compete with Gaussian's quotation offerings -- always hard for OSS to compete with an aggressive licensing model.

#gromacs