🔬 AmberTools25 Released 🔬

On behalf of the entire Amber development team, we’re pleased to announce the release of AmberTools25, a suite of programs supporting biomolecular simulations.

📌 Visit: https://ambermd.org
Check the "AmberTools25" and "Download Amber" tabs for details.

🛠 What’s new in distribution:
Amber (which includes pmemd and other tools) is updated only in even-numbered years. However, Amber24 is now packaged as a stand-alone tarball, which can be built independently of AmberTools — simplifying installation on HPC systems.

➡️ If you already have Amber24, no need to reinstall.
➡️ New users or those installing on a new cluster: download the new tarball.

🙏 Special thanks to the developers who led AmberTools25 testing — you know who you are.
🧪 Of course, we can’t test on every platform, so please report issues via the Amber mailing list.

🐍 Conda users: the Conda installation remains a convenient option. More info is available under the "Download Amber" tab.

🚀 GROMACS 2025 Released!

🔹 New Features:
• PLUMED (feature-limited) now usable without patches on non-Windows builds
• Basic support for Neural Network Potentials (NNP) trained with PyTorch
• Improved OpenMP parallelization for pair search and domain decomposition — better GPU performance
• AMD HIP now supported as GPU backend (limited to NBNxM kernels)
• Expanded ensemble equilibration now continues across simulations via .mdp options
• GPU-direct communication enabled by default when supported by MPI
• NVSHMEM-based GPU communication for PP halo exchange boosts multi-GPU scaling

📚 Read the Docs: https://manual.gromacs.org/2025.1/index.html
📝 Release Notes: https://manual.gromacs.org/2025.1/release-notes/index.html
💾 Download: https://manual.gromacs.org/2025.1/download.html

Meet El Agente, an autonomous AI for performing computational chemistry

By minimizing the technical barriers traditionally associated with computational chemistry, El Agente is a step toward more inclusive, accessible, and scalable scientific research worldwide.

https://acceleration.utoronto.ca/news/meet-el-agente-an-autonomous-ai-for-performing-computational-chemistry

📢 Online Conference: "From Theory to Application"
📅 Dates: 24–26 June 2025
🌐 Format: Webinar (online, free participation)

The Organizing Committee warmly invites researchers, students, and professionals from academia and industry to join the first edition of the conference "From Theory to Application: Wrocław Meetings on Computational and Experimental Sciences", organized by the Faculty of Chemistry, University of Wrocław.

The event will feature lectures, poster sessions, and flash presentations (special sessions for young researchers). We encourage poster submissions at the time of registration.

Topics covered include:

🔹 Computational approaches in drug design
🔹 Electronic structure and compound design with specific physicochemical properties
🔹 Relationship between chemical structure and practical applications
🔹 Magnetic properties and their everyday applications
🔹 Artificial Intelligence applications in material science and biologically active compounds
🔹 Modern methods for macro-system modeling
🔹 Designing modern materials via in silico methods

🔗 Details and registration: makromol.uwr.edu.pl/en

Gaussian 25 and GaussView 7 Unveiled

Gaussian 25 and GaussView 7 were officially unveiled at the ACS Spring 2025 meeting. These updates are anticipated to introduce significant new capabilities to the widely used computational chemistry software suite.

MolSSI Launches Credentialed Online Quantum Chemistry Course

The Molecular Sciences Software Institute (MolSSI) has introduced a new credentialed online course in quantum chemistry simulation. This course is designed to expand the skillsets of early-career graduate students and researchers in the field.

https://molssi.org/learn-quantum-chemistry-simulation-with-molssis-new-credentialed-online-course/?utm_source=chatgpt.com

🧬 63rd Hands-on Workshop on Computational Biophysics
📅 August 4–8, 2025
📍 Auburn University, Alabama, USA
🔗 https://www.tcbg.illinois.edu/Training/Workshop/Auburn2025

The Theoretical and Computational Biophysics Group (TCBG), NIH Resource for Macromolecular Modeling and Visualization, is pleased to announce its upcoming training event.

🖥 Workshop topics include:
• Molecular dynamics with NAMD
• Biomolecular visualization with VMD
• Nanotechnology simulations using ARBD
• Introductory modeling with QwikMD

📚 Format:
• Morning lectures on theoretical foundations
• Afternoon hands-on sessions with guided tutorials
• Flash talks from participants

🎯 Who should apply:
Graduate students, postdocs, and researchers in computational or biophysical sciences. Experimentalists and newcomers are especially encouraged.

✅ No registration fee. Participants are responsible for housing and travel.
💻 Personal laptops required.
👥 Enrollment limited to 35 participants.

🗓 Application deadline: June 20, 2025
📩 Notification of acceptance by: June 27, 2025
✔️ Confirmation deadline: July 4, 2025

More info and application:
🔗 https://www.tcbg.illinois.edu/Training/Workshop/Auburn2025
📧 Questions: workshop+questions@ks.uiuc.edu

Ab initio quantum chemistry with neural-network wavefunctions

Deep learning methods outperform human capabilities in pattern recognition and data processing problems and now have an increasingly important role in scientific discovery. A key application of machine learning in molecular science is to learn potential energy surfaces or force fields from ab initio solutions of the electronic Schrödinger equation using data sets obtained with density functional theory, coupled cluster or other quantum chemistry (QC) methods. In this Review, we discuss a complementary approach using machine learning to aid the direct solution of QC problems from first principles. Specifically, we focus on quantum Monte Carlo methods that use neural-network ansatzes to solve the electronic Schrödinger equation, in first and second quantization, computing ground and excited states and generalizing over multiple nuclear configurations.

https://www.nature.com/articles/s41570-023-00516-8

ORCA 6.1 will be released June 17th

With lots of new features!
- Analytic Raman intensities
- Coupled cluster level chemical shieldings
- Coupled cluster level g-tensors
- Open shell XAS calculations with EOM/STEOM
- Lots of new LED capabilities

https://www.linkedin.com/feed/update/urn:li:activity:7328342996616175616/