#compchem — Public Fediverse posts
Live and recent posts from across the Fediverse tagged #compchem, aggregated by home.social.
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Reading paper by Rath & Booth (Nat. Comm. 2026) on accelerated MD and eigenvector continuation method... Am I missing something, or 2-body transition density matrix is not needed? If only e-n potential changes, 1-body tRDM should be enough due to $\mel{\psi_1}{H_3}{\psi_2} = 0.5 * (S_12 (E_1 + E_2) + \mel{\psi_1}{\Delta_32 + \Delta_31}{\psi_2}$.
#CompChem #ChemChat -
Reading paper by Rath & Booth (Nat. Comm. 2026) on accelerated MD and eigenvector continuation method... Am I missing something, or 2-body transition density matrix is not needed? If only e-n potential changes, 1-body tRDM should be enough due to $\mel{\psi_1}{H_3}{\psi_2} = 0.5 * (S_12 (E_1 + E_2) + \mel{\psi_1}{\Delta_32 + \Delta_31}{\psi_2}$.
#CompChem #ChemChat -
Reading paper by Rath & Booth (Nat. Comm. 2026) on accelerated MD and eigenvector continuation method... Am I missing something, or 2-body transition density matrix is not needed? If only e-n potential changes, 1-body tRDM should be enough due to $\mel{\psi_1}{H_3}{\psi_2} = 0.5 * (S_12 (E_1 + E_2) + \mel{\psi_1}{\Delta_32 + \Delta_31}{\psi_2}$.
#CompChem #ChemChat -
Reading paper by Rath & Booth (Nat. Comm. 2026) on accelerated MD and eigenvector continuation method... Am I missing something, or 2-body transition density matrix is not needed? If only e-n potential changes, 1-body tRDM should be enough due to $\mel{\psi_1}{H_3}{\psi_2} = 0.5 * (S_12 (E_1 + E_2) + \mel{\psi_1}{\Delta_32 + \Delta_31}{\psi_2}$.
#CompChem #ChemChat -
Reading paper by Rath & Booth (Nat. Comm. 2026) on accelerated MD and eigenvector continuation method... Am I missing something, or 2-body transition density matrix is not needed? If only e-n potential changes, 1-body tRDM should be enough due to $\mel{\psi_1}{H_3}{\psi_2} = 0.5 * (S_12 (E_1 + E_2) + \mel{\psi_1}{\Delta_32 + \Delta_31}{\psi_2}$.
#CompChem #ChemChat -
We're still working... @[email protected] reports on new speedups coming in v2.1 scheduled for June 02 (6/02 in the states 😉) - 20-25x faster orbital and density calculations - 6-8x faster geometry optimizations using an adaptive FIRE+L-BFGS method discuss.avogadro.cc/t/may-2026-d... #compchem
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We're still working... @[email protected] reports on new speedups coming in v2.1 scheduled for June 02 (6/02 in the states 😉) - 20-25x faster orbital and density calculations - 6-8x faster geometry optimizations using an adaptive FIRE+L-BFGS method discuss.avogadro.cc/t/may-2026-d... #compchem
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We're still working... @[email protected] reports on new speedups coming in v2.1 scheduled for June 02 (6/02 in the states 😉) - 20-25x faster orbital and density calculations - 6-8x faster geometry optimizations using an adaptive FIRE+L-BFGS method discuss.avogadro.cc/t/may-2026-d... #compchem
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We're still working... @[email protected] reports on new speedups coming in v2.1 scheduled for June 02 (6/02 in the states 😉) - 20-25x faster orbital and density calculations - 6-8x faster geometry optimizations using an adaptive FIRE+L-BFGS method discuss.avogadro.cc/t/may-2026-d... #compchem
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Brute force simulations.
"These proteins should form a pore through which RNA can pass."
Me: Manually places the RNA in the middle of the proteins on a membrane and hopes for a miracle (or a pore).
#compchem #simulation #moleculardynamics #proteinStructure #rna #protein #academicchatter #chemistry #pymol
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Brute force simulations.
"These proteins should form a pore through which RNA can pass."
Me: Manually places the RNA in the middle of the proteins on a membrane and hopes for a miracle (or a pore).
#compchem #simulation #moleculardynamics #proteinStructure #rna #protein #academicchatter #chemistry #pymol
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Brute force simulations.
"These proteins should form a pore through which RNA can pass."
Me: Manually places the RNA in the middle of the proteins on a membrane and hopes for a miracle (or a pore).
#compchem #simulation #moleculardynamics #proteinStructure #rna #protein #academicchatter #chemistry #pymol
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Brute force simulations.
"These proteins should form a pore through which RNA can pass."
Me: Manually places the RNA in the middle of the proteins on a membrane and hopes for a miracle (or a pore).
#compchem #simulation #moleculardynamics #proteinStructure #rna #protein #academicchatter #chemistry #pymol
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Brute force simulations.
"These proteins should form a pore through which RNA can pass."
Me: Manually places the RNA in the middle of the proteins on a membrane and hopes for a miracle (or a pore).
#compchem #simulation #moleculardynamics #proteinStructure #rna #protein #academicchatter #chemistry #pymol
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Some days I feel like this RNA model I just made. A lot broken and twisting in mysterious ways.
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Some days I feel like this RNA model I just made. A lot broken and twisting in mysterious ways.
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Some days I feel like this RNA model I just made. A lot broken and twisting in mysterious ways.
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Some days I feel like this RNA model I just made. A lot broken and twisting in mysterious ways.
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New paper published in Communications Chemistry with the
Qubit Pharmaceuticals team led by N. Ansari: "Dual-LAO for calculating fast and robust relative binding free energies of simple and complex transformations"(#Openaccess). #compchem #drugdesign
F. Aviat, J. Hénin L. Lagardère.
https://www.nature.com/articles/s42004-026-02022-6 -
New paper published in Communications Chemistry with the
Qubit Pharmaceuticals team led by N. Ansari: "Dual-LAO for calculating fast and robust relative binding free energies of simple and complex transformations"(#Openaccess). #compchem #drugdesign
F. Aviat, J. Hénin L. Lagardère.
https://www.nature.com/articles/s42004-026-02022-6 -
New paper published in Communications Chemistry with the
Qubit Pharmaceuticals team led by N. Ansari: "Dual-LAO for calculating fast and robust relative binding free energies of simple and complex transformations"(#Openaccess). #compchem #drugdesign
F. Aviat, J. Hénin L. Lagardère.
https://www.nature.com/articles/s42004-026-02022-6 -
New paper published in Communications Chemistry with the
Qubit Pharmaceuticals team led by N. Ansari: "Dual-LAO for calculating fast and robust relative binding free energies of simple and complex transformations"(#Openaccess). #compchem #drugdesign
F. Aviat, J. Hénin L. Lagardère.
https://www.nature.com/articles/s42004-026-02022-6 -
New paper published in Communications Chemistry with the
Qubit Pharmaceuticals team led by N. Ansari: "Dual-LAO for calculating fast and robust relative binding free energies of simple and complex transformations"(#Openaccess). #compchem #drugdesign
F. Aviat, J. Hénin L. Lagardère.
https://www.nature.com/articles/s42004-026-02022-6 -
Cinvestav is a giant of research, Mérida🇲🇽 is a gem, and Gabriel Merino a maestro of aromaticity. This is dream # Chemjob, apply!
📍 Cinvestav Mérida, Mexico
📅 Application deadline: May 31st, 2026 -
Cinvestav is a giant of research, Mérida🇲🇽 is a gem, and Gabriel Merino a maestro of aromaticity. This is dream # Chemjob, apply!
📍 Cinvestav Mérida, Mexico
📅 Application deadline: May 31st, 2026 -
Cinvestav is a giant of research, Mérida🇲🇽 is a gem, and Gabriel Merino a maestro of aromaticity. This is dream # Chemjob, apply!
📍 Cinvestav Mérida, Mexico
📅 Application deadline: May 31st, 2026 -
Cinvestav is a giant of research, Mérida🇲🇽 is a gem, and Gabriel Merino a maestro of aromaticity. This is dream # Chemjob, apply!
📍 Cinvestav Mérida, Mexico
📅 Application deadline: May 31st, 2026 -
Cinvestav is a giant of research, Mérida🇲🇽 is a gem, and Gabriel Merino a maestro of aromaticity. This is dream # Chemjob, apply!
📍 Cinvestav Mérida, Mexico
📅 Application deadline: May 31st, 2026 -
So, @[email protected] is looking for an Editor in Chief... #openscience #opensource ⚗️ 🧪 #compchem
JOSS is seeking a new Editor-i... -
Hey, look at that! @[email protected] has implemented our SM12 model with analytical gradients in the latest release of ADF. Grateful to see continued build-out on our legacy work :-) #CompChem 🧪 www.scm.com/downloads/re...
release-notes-amsterdam-modeli... -
#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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#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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#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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#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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#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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One week of Avogadro 2.0 highlights - and we're just getting started…
Download: https://avogadro.cc/install/
Join the community: https://discuss.avogadro.cc/Thanks to everyone who contributed to making this release happen. Open science is a team effort! Got ideas on where to go next? 🧪 ⚗️
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One week of Avogadro 2.0 highlights - and we're just getting started…
Download: https://avogadro.cc/install/
Join the community: https://discuss.avogadro.cc/Thanks to everyone who contributed to making this release happen. Open science is a team effort! Got ideas on where to go next? 🧪 ⚗️
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One week of Avogadro 2.0 highlights - and we're just getting started…
Download: https://avogadro.cc/install/
Join the community: https://discuss.avogadro.cc/Thanks to everyone who contributed to making this release happen. Open science is a team effort! Got ideas on where to go next? 🧪 ⚗️
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One week of Avogadro 2.0 highlights - and we're just getting started… Download: avogadro.cc/install/ Join the community: discuss.avogadro.cc Thanks to everyone who helped make this release happen. Open science is a team effort! Got ideas on where to go next? 🧪 ⚗️ #opensource #openscience #compchem
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One week of Avogadro 2.0 highlights - and we're just getting started… Download: avogadro.cc/install/ Join the community: discuss.avogadro.cc Thanks to everyone who helped make this release happen. Open science is a team effort! Got ideas on where to go next? 🧪 ⚗️ #opensource #openscience #compchem