Timetable¶
Abbreviations¶
- CC: Civic Centre - Pandon Room, Civic Centre, Barras Bridge, Newcastle Upon Tyne NE1 8QH
- BH: Boiler House - breakfast/lunch/dinner
- HB: Herschel Building
- Hadrian Building Lindisfarne room
- BB: Bedson Building
- BSTC: Barbara Strand Teaching Centre
you can use also the roomfinder to locate the rooms, please not it may not work if connected to eduroam.
Programming & Basic Simulations¶
| Date | Activity | Location |
|---|---|---|
| July 20 Day 0 | ||
| 12:00ish - 18:30 | Arrival | Park View Accomodation Reception |
| July 21 Day 1 | ||
| 8:00 - 8.55 | Coffee breakfast | BH |
| 8:55 - 9.05 | Quick Intro - Ioan Bogdan Magdau | HB Lecture Theatre1 |
| 9:05 - 10:00 | Fortran I/Python I AE/LL | HB Lecture Theatre1/HB 1.Full PC Cluster |
| 10:00 - 11:00 | Fortran II/Python II AE/LL | HB Lecture Theatre1/HB 1.Full PC Cluster |
| 11:00 - 11:30 | Coffee break | HB Foyer |
| 11:30 - 12:30 | Fortran III/Python III AE/LL | HB Lecture Theatre1/HB 1.Full PC Cluster |
| 12:30 - 14:00 | Lunch | BH Foyer |
| 14:00 - 15:30 | Fortran Practical/Python | HB 1.Full PC Cluster/ HB 1.Full PC Cluster |
| 15:30 - 16:00 | Coffee break | HB Foyer |
| 16:00 - 17:00 | Practical | HB 1.Full PC Cluster/ HB 1.Full PC Cluster |
| 18:00-20:00 | Dinner | BH Foyer |
| July 22 Day 2 | ||
| 8:00 - 9:00ish | Coffee breakfast | BH foyer |
| 9:00 - 10:00 | Fortran IV/Python IV AE/LL | HB Lecture Theatre3/HB 1.Full PC Cluster |
| 10:00 - 11:00 | Fortran V/Python V AE/LL | HB Lecture Theatre3/HB 1.Full PC Cluster |
| 11:00 - 11:30 | Coffee break | HB Foyer |
| 11:30 - 12:30 | Fortran VI/Python VI AE/LL | HB Lecture Theatre3/HB 1.Full PC Cluster |
| 12:30 - 14:00 | Lunch | BH Foyer |
| 14:00 - 15:30 | Fortran Practical/Python | HB 1.Full PC Cluster/ HB 1.Full PC Cluster |
| 15:30 - 16:00 | Coffee break | HB Foyer |
| 16:00 - 17:00 | Fortran Practical/Python | HB 1.Full PC Cluster/ HB 1.Full PC Cluster |
| 17:30 - 20:00 | Poster Session | Hadrian Building Lindisfarne room |
| July 23 Day 3 | ||
| 8:00 - 9:00ish | Coffee breakfast | BH foyer |
| 9:00 - 10:00 | Overview of molecular simulations - PC | HB Lecture Theatre3 |
| 10:00 - 11:00 | Statistical Mechanics 1 - LL | HB Lecture Theatre3 |
| 11:00 - 11:30 | Coffee break | HB Foyer |
| 11:30 - 12:30 | Statistical Mechanics 2 - LL | HB Lecture Theatre3 |
| 12:30 - 14:00 | Lunch | BH Foyer |
| 14:00 - 15:30 | Practical - Stat Mech Problems | HB 1.Full PC Cluster |
| 15:30 - 16:00 | Coffee break | HB Foyer |
| 16:00 - 17:00 | Practical - setup the cloud | HB 1.Full PC Cluster |
| 17:10 - 18:10 | Research Seminar: Interatomic potentials for biomolecular modelling and computer-aided drug design - Dr Daniel Cole - Newcastle | HB Lecture Theatre1 |
| 18:10 - 20:15 | Dinner | BH Foyer |
| July 24 Day 4 | ||
| 8:00 - 9:00ish | Coffee breakfast | BH Foyer |
| 9:00 - 10:00 | Introduction to force fields - PC | HB Lecture Theatre3 |
| 10:00 - 11:00 | Monte Carlo 1 - NA | HB Lecture Theatre3 |
| 11:00 - 11:30 | Coffee break | HB Foyer |
| 11:30 - 12:30 | Monte Carlo 2 - NA | HB Lecture Theatre3 |
| 12:30 - 14:00 | Lunch | BH Foyer |
| 14:00 - 15:30 | Practical - MC integration | HB 1.Full PC Cluster |
| 15:30 - 16:00 | Coffee break | HB Foyer |
| 16:00 - 17:00 | Practicals - Intro to MC | HB 1.Full PC Cluster |
| 17:10 - 18:10 | Research Seminar: Multiscale Modelling of Gas Transport in Polymers under High Pressure - Dr Eleonora Ricci - Edinburgh | HB Lecture Theatre2 |
| 18:10-20:00 | Dinner | BH Foyer |
| July 25 Day 5 | ||
| 8:00 - 9:00ish | Coffee breakfast | BH Foyer |
| 9:00 - 10:00 | Molecular Dynamics 1 - CF | HB Lecture Theatre3 |
| 10:00 - 11:00 | Molecular Dynamics 2 - CF | HB Lecture Theatre3 |
| 11:00 - 11:30 | Coffee break | HB Foyer |
| 11:30 - 12:30 | Monte Carlo 3 - MA | HB Lecture Theatre3 |
| 12:30 - 14:00 | Lunch | BH Foyer |
| 14:00 - 15:30 | Practical - Intro to MD | HB 1.Full PC Cluster |
| 15:30 - 16:00 | Coffee break | HB Foyer |
| 16:00 - 17:00 | Practicals - Phase Equilibria | HB 1.Full PC Cluster |
| 17:10 - 18:10 | Research Seminar: The Role of Materials Modelling @ AWE - Mark Storr - AWE | HB Lecture Theatre2 |
| 18:10-20:15 | Dinner | BH Foyer |
| July 26 Day 6 | ||
| 8:00 - 9:00ish | Coffee breakfast | BH Foyer |
| 9:00 - 10:00 | Molecular Dynamics 3 - MA | HB Lecture Theatre1 |
| 10:00 - 11:00 | Long timescale methods - JH | HB Lecture Theatre1 |
| 11:00 - 11:30 | Coffee break | HB Foyer |
| 11:30 - 12:30 | Optimisation methods - JH | HB Lecture Theatre1 |
| 12:30 - 14:00 | Lunch | BH Foyer |
| 14:00 - 15:30 | Practicals - Stability + accur MD | HB 1.Full PC Cluster |
| 15:30 - 16:00 | Coffee break | HB Foyer |
| 16:00 - 17:00 | Practicals - MD Constraints | HB 1.Full PC Cluster |
| 17:10 - 18:15 | Student Seminars | HB Lecture Theatre1 |
| 18:15-20:15 | Dinner | BH Foyer |
| July 27 Free day Day 7 | ||
| 8:00 - 10:00ish | Coffee breakfast | BH Foyer |
| July 28 Day 8 | ||
| 8:00 - 9:00ish | Coffee breakfast | BH Foyer |
| 9:00 - 10:00 | Free energy methods 1 - GT | HB Lecture Theatre3 |
| 10:00 - 11:00 | Free energy methods 2 - GT | HB Lecture Theatre3 |
| 11:00 - 11:30 | Coffee break | HB Foyer |
| 11:30 - 12:30 | Advanced Free Energy - GT | HB Lecture Theatre3 |
| 12:30 - 14:00 | Lunch | BH Foyer |
| 14:00 - 15:30 | Practical Forcefield Optimisation | HB 1.Full PC Cluster |
| 15:30 - 16:00 | Coffee break | HB Foyer |
| 16:00 - 17:00 | Practical Thermostats | HB 1.Full PC Cluster |
| 19:00 - 22:00 | Conference dinner | CC |
Advanced Seminars may be structured different depending on the lecturers.
Advanced: Machine Learning¶
| Date | Activity | Location |
|---|---|---|
| July 29 Day 9 | ||
| 8:00 - 9:00ish | Coffee breakfast | BH Foyer |
| 9:00 - 10:00 | Brief introduction to Machine learnt Interatomic potentials - IBM | BSTC 2.40 |
| 10:00 - 11:00 | Representation, Atomic Descriptors - WB | BSTC 2.40 |
| 11:00 - 11:30 | Coffee break | BH Foyer |
| 11:30 - 12:30 | Families of methods - WB | BSTC 2.40 |
| 12:30 - 14:00 | Lunch | BH Foyer |
| 14:00 - 15:30 | Practicals | BSTC 2.40 |
| 15:30 - 16:00 | Coffee break | BH Foyer. |
| 16:00 - 17:00 | Practicals | BSTC 2.40 |
| 17:10 - 18:10 | Research Seminar: Modelling site-occupancy disorder in solids: DFT, statistical mechanics and machine learning - Prof Ricardo Grau-Crespo - London | BB G04 |
| 18:10-20:00 | Dinner | BH Foyer |
| July 30 Day 10 | ||
| 8:00 - 9:00ish | Coffee breakfast | BH Foyer |
| 9:00 - 10:00 | Beyond RMSE, MD stability - IBM | BSTC 2.40 |
| 10:00 - 11:00 | Training workflows - iterative or active learning - IBM | BSTC 2.40 |
| 11:00 - 11:30 | Coffee break | BH Foyer |
| 11:30 - 12:30 | Foundation models and finetuning - IBM | BSTC 2.40 |
| 12:30 - 14:00 | Lunch | BH Foyer |
| 14:00 - 15:30 | Practicals | BSTC 2.40 |
| 15:30 - 16:00 | Coffee break | BH Foyer |
| 16:00 - 17:00 | Practicals | BSTC 2.40 |
| 17:10 - 18:10 | Research Seminar: IR permittivity from first principles for phonon polariton materials - Dr Elena Gelžinytė - Berlin | BB G04 |
| 18:10-20:00 | Dinner | BH Foyer |
| July 31 Day 11 | ||
| 8:00 - 9:00ish | Coffee breakfast | BH Foyer |
| 9:00 - 10:00 | MACE for tensorial property prediction - EG | BSTC B.32 |
| 10:00 - 11:00 | Practicals | BSTC 2.40 |
| 11:00 - 11:30 | Coffee break | BH Foyer |
| 11:30 - 12:30 | Practicals | BSTC 2.40 |
| 12:30 - 14:00 | Lunch | BH Foyer |
Advanced: Mesoscale¶
| Date | Activity | Location |
|---|---|---|
| July 29 Day 9 | ||
| 8:00 - 9:00ish | Coffee breakfast | BH Foyer |
| 9:00 - 11:00 | Advanced Lectures 1-2: Dissipative Particle Dynamics (MS) | BSTC G.36 |
| 11:00 - 11:30 | Coffee break | BH Foyer |
| 11:30 - 12:30 | Advanced Lectures 3: DPD and mesoscale practicals (MS) | BSTC G.36 |
| 12:30 - 14:00 | Lunch | BH Foyer |
| 14:00 - 15:30 | Practicals | BSTC G.36 |
| 15:30 - 16:00 | Coffee break | BH Foyer |
| 16:00 - 17:00 | Practicals | BSTC G.36 |
| 17:10 - 18:10 | Research Seminar: Modelling site-occupancy disorder in solids: DFT, statistical mechanics and machine learning - Prof Ricardo Grau-Crespo - London | BB G04 |
| 18:10-20:00 | Dinner | BH Foyer |
| July 30 Day 10 | ||
| 8:00 - 9:00ish | Coffee breakfast | BH Foyer |
| 9:00 - 11:00 | Advanced Lectures 4-5: Lattice Boltzmann (XX) | BSTC G.36 |
| 11:00 - 11:30 | Coffee break | BH Foyer |
| 11:30 - 12:30 | Advanced Lectures 6: Lattice Boltzmann (XX) | BSTC G.36 |
| 12:30 - 14:00 | Lunch | BH Foyer |
| 14:00 - 15:30 | Practicals | BSTC G.36 |
| 15:30 - 16:00 | Coffee break | BH Foyer |
| 16:00 - 17:00 | Practicals | BSTC G.36 |
| 17:10 - 18:10 | Research Seminar: IR permittivity from first principles for phonon polariton materials - Dr Elena Gelžinytė - Berlin | BB G04 |
| 18:10-20:00 | Dinner | BH Foyer |
| July 31 Day 11 | ||
| 8:00 - 9:00ish | Coffee breakfast | BH Foyer |
| 9:00 - 10:00 | Advanced Lectures 7: Multicomponent Lattice Boltzmann (XX) | BSTC G.36 |
| 10:00 - 11:00 | Practicals | BSTC G.36 |
| 11:00 - 11:30 | Coffee break | BH Foyer |
| 11:30 - 12:30 | Practicals | BSTC G.36 |
| 12:30 - 14:00 | Lunch | BH Foyer |
Advanced: First Principles¶
| Date | Activity | Location |
|---|---|---|
| July 29 Day 9 | ||
| 8:00 - 9:00ish | Coffee breakfast | BH Foyer |
| 9:00 - 10:00 | Intro to DFT (Matt) | BSTC 3.30 |
| 10:00 - 11:00 | Reciprocal Space + Plane Waves (Matt) | BSTC 3.30 |
| 11:00 - 11:30 | Coffee break | BH Foyer |
| 11:30 - 12:30 | Convergence & Intro to CASTEP (Matt) | BSTC 3.30 |
| 12:30 - 14:00 | Lunch | BH Foyer |
| 14:00 - 15:30 | Practicals CASTEP | BSTC 3.30 |
| 15:30 - 16:00 | Coffee break | BH Foyer |
| 16:00 - 17:00 | Practicals CASTEP | BSTC 3.30 |
| 17:10 - 18:10 | Research Seminar: Modelling site-occupancy disorder in solids: DFT, statistical mechanics and machine learning - Prof Ricardo Grau-Crespo - London | BB G04 |
| 18:10-20:00 | Dinner | BH Foyer |
| July 30 Day 10 | ||
| 8:00 - 9:00ish | Coffee breakfast | BH Foyer |
| 9:00 - 10:00 | Practicals CASTEP | BSTC 3.30 |
| 10:00 - 11:00 | Quantum Chemistry (Barry) | BSTC 3.30 |
| 11:00 - 11:30 | Coffee break | BH Foyer |
| 11:30 - 12:30 | Intro to CRYSTAL (Barry) | BSTC 3.30 |
| 12:30 - 14:00 | Lunch | BH Foyer |
| 14:00 - 15:30 | Practicals CRYSTAL | BSTC 3.30 |
| 15:30 - 16:00 | Coffee break | BH Foyer |
| 16:00 - 17:00 | Practicals CRYSTAL | BSTC 3.30 |
| 17:10 - 18:10 | Research Seminar: IR permittivity from first principles for phonon polariton materials - Dr Elena Gelžinytė - Berlin | BB G04 |
| 18:10-20:00 | Dinner | BH Foyer |
| July 31 Day 11 | ||
| 8:00 - 9:00ish | Coffee breakfast | BH Foyer |
| 9:00 - 10:00 | Real-space DFT + Intro to BigDFT(Laura) | BSTC 3.30 |
| 10:00 - 11:00 | BigDFT practical | BSTC 3.30 |
| 11:00 - 11:30 | Coffee break | BH Foyer |
| 11:30 - 12:30 | BigDFT practical | BSTC 3.30 |
| 12:30 - 14:00 | Lunch | BH Foyer |
| 14:00 - 15:30 | BigDFT practical - optional | BSTC 3.30 |
Advanced: Biological Simulations¶
| Date | Activity | Location |
|---|---|---|
| July 29 Day 9 | ||
| 8:00 - 9:00ish | Coffee breakfast | BH Foyer |
| 9:00-10:00 | L1: Introduction to Proteins (MTD) | BSTC.SIDE.PC |
| 10:00-11:00 | L2 & P: Protein Preparation (AM) | BSTC.SIDE.PC |
| 11:00-11:30 | Coffee | BH Foyer |
| 11:30-12:30 | L3: Introduction to Docking (AM) | BSTC.SIDE.PC |
| 12:30-14:00 | Lunch | BH Foyer |
| 14:00-15:30 | P: Docking (AM) | BSTC.SIDE.PC |
| 15:30-16:00 | Coffee | BH Foyer |
| 16:00-17:00 | P: Simulating a ligand in water (AM) | BSTC.SIDE.PC |
| 17:10 - 18:10 | Research Seminar: Modelling site-occupancy disorder in solids: DFT, statistical mechanics and machine learning - Prof Ricardo Grau-Crespo - London | BB G04 |
| 18:10-20:00 | Dinner | BH Foyer |
| July 30 Day 10 | ||
| 8:00 - 9:00ish | Coffee breakfast | BH Foyer |
| 9:00-10:00 | L4: Simulation Best Practices (MTD) | BSTC.SIDE.PC |
| 10:00-11:00 | P: Simulatiing a protein (AM) | BSTC.SIDE.PC |
| 11:00-11:30 | Coffee | BH Foyer |
| 11:30-12:30 | L5 & P: Analysis Tools (AM) | BSTC.SIDE.PC |
| 12:30-14:00 | Lunch | BH Foyer |
| 14:00-15:00 | L6: Dimensionality Reduction & Clustering (MTD) | BSTC.SIDE.PC |
| 15:00-15:30 | Coffee | BH Foyer |
| 15:30-17:00 | P: Dimensionality Reduction & Clustering (MTD/AM) | BSTC.SIDE.PC |
| 17:10 - 18:10 | Research Seminar: IR permittivity from first principles for phonon polariton materials - Dr Elena Gelžinytė - Berlin | BB G04 |
| 18:10-20:00 | Dinner | BH Foyer |
| July 31 Day 11 | ||
| 8:00 - 9:00ish | Coffee breakfast | BH Foyer |
| 9:00-10:00 | L7: Data Classification (MTD) | HB Lab |
| 10:00-11:00 | P: Data Classification (MTD/AM) | HB Lab |
| 11:00-11:30 | Coffee | BH Foyer |
| 11:30-12:30 | L8: Markov State Modelling (AM) | HB Lab |
| 12:30 - 14:00 | Lunch | BH Foyer |