***PhD Position***
The section for Autonomous Materials Discovery (AMD) at the Department of Energy Conversion and Storage, Technical University ofr Denmark (DTU Energy) is looking for an outstanding candidate for a PhD scholarship within the field of multiscale modelling of corrosion processes in Ni/molten salts interfaces. The project is led by Prof. Ivano Castelli, and includes collaboration with experimentalists at DTU, who will verify the computational predictions as well as Saltfoss Energy.
Please find more information at the application link below:
https://efzu.fa.em2.oraclecloud.com/hcmUI/CandidateExperience/en/sites/CX_2001/job/5045/?utm_medium=jobshare&utm_source=External+Job+Share
The section for Autonomous Materials Discovery (AMD) at the Department of Energy Conversion and Storage, Technical University ofr Denmark (DTU Energy) is looking for an outstanding candidate for a PhD scholarship within the field of multiscale modelling of corrosion processes in Ni/molten salts interfaces. The project is led by Prof. Ivano Castelli, and includes collaboration with experimentalists at DTU, who will verify the computational predictions as well as Saltfoss Energy.
Please find more information at the application link below:
https://efzu.fa.em2.oraclecloud.com/hcmUI/CandidateExperience/en/sites/CX_2001/job/5045/?utm_medium=jobshare&utm_source=External+Job+Share
DTU Career Site
PhD scholarship in multiscale modelling of corrosion processes in molten salts - DTU Energy
The section for Autonomous Materials Discovery (AMD) at DTU Energy is looking for an outstanding candidate for a PhD scholarship within the field of multiscale modelling of corrosion processes in Ni/molten salts interfaces.
👍2❤1
🔬 Visual Interactive Analysis of Molecular Dynamics (VIAMD)
VIAMD is an interactive analysis tool for molecular dynamics (MD), developed in C/C++. Created through a collaboration between LIU (Norrköping) and the PDC Center for High Performance Computing (KTH, Stockholm), it provides a noscriptable interface for defining operations over trajectory frames.
🧠 With VIAMD, you can:
Interactively analyze MD simulations
Use a simple noscript language to define frame-based operations
Visualize results across multiple application windows
🔗 Get the code:
https://github.com/scanberg/viamd
🎓 Learn how to use it:
https://www.youtube.com/playlist?list=PLNx9MpJY8ffr9CeK7WefdOnuGRw_E5rSj
📄 Read the publication:
https://pubs.acs.org/doi/10.1021/acs.jcim.3c01033
VIAMD is an interactive analysis tool for molecular dynamics (MD), developed in C/C++. Created through a collaboration between LIU (Norrköping) and the PDC Center for High Performance Computing (KTH, Stockholm), it provides a noscriptable interface for defining operations over trajectory frames.
🧠 With VIAMD, you can:
Interactively analyze MD simulations
Use a simple noscript language to define frame-based operations
Visualize results across multiple application windows
🔗 Get the code:
https://github.com/scanberg/viamd
🎓 Learn how to use it:
https://www.youtube.com/playlist?list=PLNx9MpJY8ffr9CeK7WefdOnuGRw_E5rSj
📄 Read the publication:
https://pubs.acs.org/doi/10.1021/acs.jcim.3c01033
GitHub
GitHub - scanberg/viamd: Visual Interactive Analysis of Molecular Dynamics
Visual Interactive Analysis of Molecular Dynamics. Contribute to scanberg/viamd development by creating an account on GitHub.
❤7🔥4👍2
🧪 Microsoft Quantum – Applied Scientist in Drug Discovery (Contract Position)
The Microsoft Quantum team is hiring an Applied Scientist to work at the intersection of Machine Learning and Drug Discovery.
📍 Remote | ⏳ 18-month contract
Responsibilities: • Design and develop advanced ML models for drug discovery.
• Produce high-quality, maintainable, and well-documented code.
• Analyze research data to generate insights.
• Collaborate with interdisciplinary teams and customers.
Requirements: • Ph.D. or equivalent experience in Computational Biology, Bioinformatics, Machine Learning, or related fields.
• Proven research experience in drug discovery.
• Strong coding and ML model development skills.
• Background in computational biology.
• Excellent problem-solving, communication, and teamwork skills.
Soft Skills: • Strong troubleshooting and organizational skills.
• Excellent documentation habits.
• Passion for ML's transformative role in healthcare.
• Adaptability to new technologies.
📧 Apply by sending your CV to:
contract-roles-aicms@microsoft.com
(Subject: Applied Scientist in Drug Discovery)
🔗 More details:
https://psi-k.net/jobs/microsoft-quantum-applied-scientist-in-drug-discovery-contract-position/
🛑 No deadline specified — apply as soon as possible.
The Microsoft Quantum team is hiring an Applied Scientist to work at the intersection of Machine Learning and Drug Discovery.
📍 Remote | ⏳ 18-month contract
Responsibilities: • Design and develop advanced ML models for drug discovery.
• Produce high-quality, maintainable, and well-documented code.
• Analyze research data to generate insights.
• Collaborate with interdisciplinary teams and customers.
Requirements: • Ph.D. or equivalent experience in Computational Biology, Bioinformatics, Machine Learning, or related fields.
• Proven research experience in drug discovery.
• Strong coding and ML model development skills.
• Background in computational biology.
• Excellent problem-solving, communication, and teamwork skills.
Soft Skills: • Strong troubleshooting and organizational skills.
• Excellent documentation habits.
• Passion for ML's transformative role in healthcare.
• Adaptability to new technologies.
📧 Apply by sending your CV to:
contract-roles-aicms@microsoft.com
(Subject: Applied Scientist in Drug Discovery)
🔗 More details:
https://psi-k.net/jobs/microsoft-quantum-applied-scientist-in-drug-discovery-contract-position/
🛑 No deadline specified — apply as soon as possible.
👍5
Also, the new paper describing ORCA 6 is out. Remember to always support your software development by citing the related papers. 👇
👍3
🔬 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
➡️ 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.
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.
ambermd.org
The Amber Molecular Dynamics Package
Amber is a package of programs for
molecular dynamics simulations of proteins and nucleic acids
molecular dynamics simulations of proteins and nucleic acids
❤5👍1
🚀 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
🔹 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
🔥4👍2