We found that there are many pitfalls with reproducibility and in particular ESM C out of the box _will not_ give you reproducible embeddings. A major problem if you don't pay attention to it. Fortunately there are easy fixes.
28.01.2025 18:24 — 👍 9 🔁 3 💬 1 📌 0
YouTube video by nicolas N
How to download and install XTB (eXtended Tight Binding) program and perform molecular dynamics
New year, new
#compchem
program! I just uploaded a video on how to install and run a molecular dynamics simulation with XTB from
@grimmelab.bsky.social
Please help me share!
#chemsky
#science
#chemistry
youtu.be/vty_N3ctv7E?...
04.01.2025 01:58 — 👍 36 🔁 8 💬 1 📌 3
Thanks. It would be interesting to use it for macrocycles like a recent Baker Lab paper that used AIMNET. Also, maybe for calculating energies for protein ligand systems as shown is Figure 6b.
01.12.2024 18:53 — 👍 0 🔁 0 💬 0 📌 0
Awesome, congratulations! Are there going to be some tutorials on setting up simulations (especially Biomolecular systems) at some point?
01.12.2024 13:07 — 👍 2 🔁 0 💬 1 📌 0
Associate professor of theoretical chemistry at University of Modena and Reggio Emilia. Interested in molecular simulations, catalysis, reactivity.
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