Bridging Scales with HPC, AI, and Hybrid Methods
Pula, Sardinia · July 27–31, 2026
Official website · Full programme
The Next-Generation Molecular Modeling Summer School (NGMM2026) is a five-day international school dedicated to state-of-the-art computational approaches for studying complex biomolecular and material systems across spatial and temporal scales.
The programme combines theoretical lectures with practical, hands-on tutorials. It covers methods ranging from electronic-structure and atomistic descriptions to enhanced sampling, coarse-grained modelling, hybrid multiscale approaches, high-performance computing, and AI-assisted molecular modelling.
The school is hosted by CRS4 at the Science and Technology Park in Pula, Sardinia, Italy.
NGMM2026 covers:
- molecular dynamics and enhanced-sampling methods;
- electronic-structure, QM/MM, coarse-grained, and multiscale modelling;
- HPC, GPU computing, machine learning, and AI applications in molecular science.
This repository collects the teaching and technical materials used during NGMM2026, including tutorial instructions, datasets, scripts, notebooks, software environments, and supporting documentation.
Important
Usernames, passwords, VPN profiles, certificates, access tokens, and other credentials must not be committed to this repository.
Before beginning the hands-on tutorials, follow the Bootstrap guide to configure your environment, access the CRS4 infrastructure, and verify that the required tools are available.
| Tutorial | Topic | Instructor(s) | Day |
|---|---|---|---|
| T1 | Basic introduction to Linux | Rossano Atzeni | Monday, July 27 |
| T2 | Classical molecular dynamics modelling | Santiago Di Lella | Monday, July 27 |
| T3 | Enhanced sampling with PLUMED | Gareth Tribello | Tuesday, July 28 |
| T4 | Simulating G-quadruplexes | Petra Kührová | Tuesday, July 28 |
| T5 | OPES and OneOPES | Valerio Rizzi | Wednesday, July 29 |
| T6 | Quantum and non-equilibrium molecular dynamics | Melis and Dettori | Thursday, July 30 |
| T7 | QM/MM methods | Darío Estrin and Santiago Di Lella | Thursday, July 30 |
For lectures, poster sessions, social activities, and detailed timings, see the full programme.
- Maria Valentini, CRS4
- Enrico Pieroni, CRS4
- Francesca Mocci, University of Cagliari
NGMM2026 is made possible by the contributions of its lecturers, tutors, organizers, participating institutions, and students.
Special thanks go to Rossano Atzeni, Elis Ferro, and Antonio Laus from CRS4 for providing technical support to the students during the hands-on tutorials, and to the HPC, Security and Network, and Internal IT Services teams for their essential support in preparing and managing the school’s computing infrastructure.
Center for Advanced Studies, Research and Development in Sardinia