https://compchem.observer/topics/software-hpc/ 2026-09-28T15:41:52Z CompChem Observer https://compchem.observer/events/14th-openmolcas-developers-workshop-2026/ 2026-09-28T00:00:00Z

A workshop for developers and users of the OpenMolcas quantum chemistry software to discuss new methodologies, technical developments, and future perspectives.

https://compchem.observer/events/studying-dynamics-in-soft-matter-and-porous-materials-2026/ 2026-09-28T00:00:00Z

CECAM Flagship School on dynamics in soft matter and porous materials, covering polymer dynamics, lattice Boltzmann, coarse-graining, and machine learning, with hands-on sessions using ESPResSo and waLBerla.

https://compchem.observer/events/250th-ecs-meeting-2026/ 2026-09-28T00:00:00Z

The 250th ECS Meeting, a historic milestone gathering in Calgary, Canada, uniting researchers and leaders to exchange ideas in electrochemical and solid state science, clean energy, and sustainable technology.

https://compchem.observer/events/rna-modifications-at-the-crossroads-of-simulations-chemistry-and-biology-2026/ 2026-09-28T00:00:00Z

Workshop on RNA modifications using computational methods, chemistry, and biology. Topics include molecular simulations, bioinformatics, and drug design for RNA-modifying enzymes.

https://compchem.observer/events/japan-society-for-computer-chemistry-2026-autumn-meeting-2026/ 2026-09-28T00:00:00Z

The 2026 Autumn Meeting of the Japan Society for Computer Chemistry, co-hosted by the Japan Society for Molecular Science, will take place in Numazu, Shizuoka, from November 27 to 28, 2026. It is a key event for sharing research in computational chemistry.

https://compchem.observer/events/fracture-of-amorphous-materials-across-the-scales-2027/ 2026-09-28T00:00:00Z

Multidisciplinary workshop on fracture of amorphous materials across scales, focusing on communication, collaborative modeling, and FAIR data sharing.

https://compchem.observer/events/vienna-ab-initio-simulation-package-2026-2026/ 2026-09-27T00:00:00Z

International online meeting on the Vienna Ab‑initio Simulation Package (VASP) 2026, featuring expert talks on electronic‑structure methods, DFT, and high‑performance computing, scheduled for 4‑5 November 2026, organized by the HPC Chair at University of Évora and EuroCC3.

https://compchem.observer/events/ccp5-agm42-university-of-huddersfield-2022/ 2026-09-25T00:00:00Z

CCP5 Annual General Meeting (AGM42) at the University of Huddersfield, 5–7 Sep 2022. A conference of the modelling community with invited and contributed talks and posters; new members and PhD students encouraged. Registration and abstract deadlines apply.

https://compchem.observer/events/mopac-user-group-2023/ 2026-09-25T00:00:00Z

Virtual MolSSI User Group on MOPAC (June 7, 2023) with Dr. James Stewart and others presenting on MOPAC development, methods (including excited states and SQM), HPC acceleration, software integration, education, and discussion sessions.

https://compchem.observer/events/ccp5-summer-school-2023-2023/ 2026-09-25T00:00:00Z

Two-week CCP5 Summer School (17–28 Jul 2023), daily sessions 09:00–14:00. Registration open; organized by CCP5 for training in computational chemistry methods and software.

https://compchem.observer/events/ccp5-annual-general-meeting-agm-43-2023/ 2026-09-25T00:00:00Z

CCP5 Annual General Meeting at the University of Warwick, 11–13 Sep 2023. A modelling-community meeting with invited speakers, contributed talks and a poster session; new members and PhD students encouraged to present. Sponsored by CCP5 and RSC.

https://compchem.observer/events/dl-poly-training-london-10-11-january-2024-2024/ 2026-09-25T00:00:00Z

Two-day hands-on training (10–11 Jan 2024) on atomistic modelling using the DL_POLY MD package and DL_FIELD force-field builder. Includes exercises and problem sessions; free but registration required by 2024-01-01. In-person at Queen Mary University of London.

https://compchem.observer/events/agm-44-university-of-sheffield-2024/ 2026-09-25T00:00:00Z

CCP5 Annual General Meeting (AGM 44) in Sheffield, 4–6 Sep 2024. Meeting on molecular and materials modelling with invited speakers; applications open for talks and posters (deadline 21 Jun).

https://compchem.observer/events/ccp5-annual-general-meeting-agm45-2025/ 2026-09-25T00:00:00Z

CCP5 AGM45: a research showcase and networking meeting for the modelling community, encouraging early-career talks and posters. Held 8–10 Sep 2025 at the University of Liverpool. Organisers: Dr Aron Finney, Dr Dmytro Antypov, Dr Alin Elena.

https://compchem.observer/events/the-molssi-ai-assisted-development-best-practices-workshop-2026/ 2026-09-25T00:00:00Z

Two half-day hands-on MolSSI workshop (1–5pm ET) on AI-assisted software development: secure agent execution, requirements-driven workflows, LLM/static code analysis, and strategies to manage AI-driven technical debt for scientific software teams.

https://compchem.observer/events/automating-atomistic-machine-learning-2027/ 2026-09-20T00:00:00Z

Machine-learned interatomic potentials still lean on hand-tuning and personal experience. This workshop looks at the automated workflows, provenance and reproducible benchmarking needed to make them a routine tool.

https://compchem.observer/events/fleur-all-electron-dft-tutorial-2027/ 2026-09-20T00:00:00Z

A week of hands-on training on FLEUR, an all-electron full-potential LAPW code, with its developers present. Run at Forschungszentrum Jülich and streamed online at the same time.