#compchemsky — Public Fediverse posts
Live and recent posts from across the Fediverse tagged #compchemsky, aggregated by home.social.
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New video! An intro to a molecular dynamics project for polymers using #Julia #JuliaMolSim #Molly.jl This is an overview of the idea and in future videos I will delve into the code, and the progress of the project!
#compchem #chemsky #science #compchemsky
youtu.be/OrYavnmyyOo
Molecular Dynamics of Polymers... -
#Publication review #compchem 💡Rethinking AI architecture for molecular simulations A simple transformer-based model challenges the role of physical constraints in molecular dynamics simulations. More: t1p.de/0k8gc @[email protected] @[email protected] #AI #research #compchemsky 💻⚗️
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We just passed 3M downloads worldwide! 🎉 🎉 Thanks to all our users - it's been a great start and we look forward to more great things to come! #chemsky #compchemsky
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Tested out some water clusters during lunch. - MMFF94 has point charges and hydrogen bonds - UFF does not (so water molecules push apart) At some point I'll add some simple dynamics… #compchem #compchemsky
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I know this has been one of the most widely requested features. Should be in the release on 10/23 #chemsky #compchemsky #opensource
RE: https://bsky.app/profile/did:plc:gpz6dlz4jnt7r6sxchniaxex/post/3m2jrdktu2222 -
#compchemsky Now offers tools to save computed spectra as PNG, PDF, SVG .. or the underlying data. Found a really nice #opensource #openscience plotting library
RE: https://bsky.app/profile/did:plc:gpz6dlz4jnt7r6sxchniaxex/post/3lzthh2arjc2w -
Has Schrödinger permanently discontinued the free Maestro version for academics? This is truly unfortunate. I have relied on this software for designing my systems for years. 🖥️🔬 #Schrodinger #Maestro #AcademicTools #ScienceSoftware #CompChemSky #ChemSky