Timetable¶
Timetable: subject to change
Programming & Basic Simulations¶
Abbreviations¶
- OLB: Old Library Building
- BC: Baddiley Clark
- RB: Ridley Building 2
- KG: King George VI
- HB: Herschel Building
- ARMB: Armstrong Building
- FDC: Frederick Douglass Centre
- BSTC; Barbara Strand Teaching Centre
| Date | Activity | Location |
|---|---|---|
| July 14 Day 0 | ||
| 12:00ish - 18:30 | Arrival | Park View Accomodation Reception |
| 18:30-20:15 | Dinner | OLB 2.29 |
| July 15 Day 1 | ||
| 8:00 - 8.55 | Coffee breakfast | BC foyer |
| 8:55 - 9.05 | Quick Intro - James Dawson | RB 2.1.65 |
| 9:05 - 10:00 | Fortran I/Python I AE/LL | (RB 2.1.65)/KG IT Services Cluster |
| 10:00 - 11:00 | Fortran II/Python II AE/LL | (RB 2.1.63)/KG IT Services Cluster |
| 11:00 - 11:30 | Coffee break | Ridley lecture theatres |
| 11:30 - 12:30 | Fortran III/Python III AE/LL | (RB 2.1.63)/KG IT Services Cluster |
| 12:30 - 14:00 | Lunch | OLB 2.29 |
| 14:00 - 15:30 | Practical | ARMB 2.96.PC/KG IT Services Cluster |
| 15:30 - 16:00 | Coffee break | KG IT |
| 16:00 - 17:00 | Practical | ARMB 2.96.PC/KG IT Services Cluster |
| 18:30-20:15 | Dinner | OLB 2.29 |
| July 16 Day 2 | ||
| 8:00 - 9:00ish | Coffee breakfast | BC foyer |
| 9:00 - 10:00 | Fortran IV/Python IV AE/LL | (RB 2.1.65)/KG IT Services Cluster |
| 10:00 - 11:00 | Fortran V/Python V AE/LL | (RB 2.1.65)/KG IT Services Cluster |
| 11:00 - 11:30 | Coffee break | Ridley lecture theatres |
| 11:30 - 12:30 | Fortran VI/Python VI AE/LL | (RB 2.1.65)/KG IT Services Cluster |
| 12:30 - 14:00 | Lunch | OLB 2.29 |
| 14:00 - 15:30 | Practical | ARMB 2.96.PC/KG IT Services Cluster |
| 15:30 - 16:00 | Coffee break | KG |
| 16:00 - 17:00 | Practical | ARMB 2.96.PC/KG IT Services Cluster |
| 18:00 - 21:00 | Poster Session | FDC |
| July 17 Day 3 | ||
| 8:00 - 9:00ish | Coffee breakfast | BC foyer |
| 9:00 - 10:00 | Overview of molecular simulations - PC | RB 2.1.65 |
| 10:00 - 11:00 | Statistical Mechanics 1 | RB 2.1.65 |
| 11:00 - 11:30 | Coffee break | Ridley lecture theatres |
| 11:30 - 12:30 | Statistical Mechanics 2 | RB 2.1.65 |
| 12:30 - 14:00 | Lunch | OLB 2.29 |
| 14:00 - 15:30 | Practical - Stat Mech Problems | KG IT Services Cluster |
| 15:30 - 16:00 | Coffee break | KG |
| 16:00 - 17:00 | Practical - setup the cloud | KG IT Services Cluster |
| 17:10 - 18:10 | Dr Luke Dicks, IBM | RB 2.1.65 |
| 18:30-20:15 | Dinner | OLB 2.29 |
| July 18 Day 4 | ||
| 8:00 - 9:00ish | Coffee breakfast | BC foyer |
| 9:00 - 10:00 | Introduction to force fields - PC | RB 2.1.65 |
| 10:00 - 11:00 | Monte Carlo 1 - NA | RB 2.1.65 |
| 11:00 - 11:30 | Coffee break | Ridley lecture theatres |
| 11:30 - 12:30 | Monte Carlo 2 - NA | RB 2.1.65 |
| 12:30 - 14:00 | Lunch | OLB 2.29 |
| 14:00 - 15:30 | Practical - MC integration | KG IT Services Cluster |
| 15:30 - 16:00 | Coffee break | KG |
| 16:00 - 17:00 | Practicals - Intro to MC | KG IT Services Cluster |
| 17:00 - 18:15 | Students Research Seminar 4x15min | RB 2.1.65 |
| 18:30-20:15 | Dinner | OLB 2.29 |
| July 19 Day 5 | ||
| 8:00 - 9:00ish | Coffee breakfast | BC foyer |
| 9:00 - 10:00 | Molecular Dynamics 1 - CF | FDC G06 |
| 10:00 - 11:00 | Molecular Dynamics 2 - CF | FDC G06 |
| 11:00 - 11:30 | Coffee break | FDC |
| 11:30 - 12:30 | Monte Carlo 3 - MA | FDC G06 |
| 12:30 - 14:00 | Lunch | FDC |
| 14:00 - 15:30 | Practical - Intro to MD | KG IT Services Cluster |
| 15:30 - 16:00 | Coffee break | KG |
| 16:00 - 17:00 | Practicals - Phase Equilibria | KG IT Services Cluster |
| 17:10 - 18:10 | Dr Mark Miller, University of Durham | FDC |
| 18:30-20:15 | Dinner | FDC |
| July 20 Day 6 | ||
| 8:00 - 9:00ish | Coffee breakfast | Bites Cafe |
| 9:00 - 10:00 | Molecular Dynamics 3 - MA | FDC G06 |
| 10:00 - 11:00 | Long timescale methods - JH | FDC G06 |
| 11:00 - 11:30 | Coffee break | FDC |
| 11:30 - 12:30 | Optimisation methods - JH | FDC G06 |
| 12:30 - 14:00 | Lunch | FDC |
| 14:00 - 15:30 | Practicals - Stability + accur MD | KG IT Services Cluster |
| 15:30 - 16:00 | Coffee break | KG IT Services Cluster |
| 16:00 - 17:00 | Practicals - MD Constraints | KG IT Services Cluster |
| 18:30-20:15 | Dinner | FDC |
| July 21 Free day Day 7 | ||
| 8:00 - 9:00ish | Coffee breakfast | Bites Cafe |
| July 22 Day 8 | ||
| 8:00 - 9:00ish | Coffee breakfast | Bites Cafe |
| 9:00 - 10:00 | Free energy methods 1 - JA | FDC G06 |
| 10:00 - 11:00 | Free energy methods 2 - JA | FDC G06 |
| 11:00 - 11:30 | Coffee break | FDC |
| 11:30 - 12:30 | Advanced Free Energy - LBP | FDC G06 |
| 12:30 - 14:00 | Lunch | FDC |
| 14:00 - 15:30 | practical Forcefield Optimisation | KG IT Services Cluster |
| 15:30 - 16:00 | Coffee break | KG IT Services Cluster |
| 16:00 - 17:00 | practical Thermostats | KG IT Services Cluster |
| 17:10 - 18:10 | Research Seminar - Dr Keith Butler, University College London | FDC G06 |
| 18:30 - 20:15 | Conference dinner | St James' Park |
| July 23 Day 9 | ||
| 8:00 - 9:00ish | Coffee breakfast | Bites Cafe |
| 9:00 - 11:00 | Advanced Lectures 1-2 | |
| 11:00 - 11:30 | Coffee break | |
| 11:30 - 12:30 | Advanced Lectures 3 | |
| 12:30 - 14:00 | Lunch | OLB 2.29 |
| 14:00 - 15:30 | Practicals | |
| 15:30 - 16:00 | Coffee break | |
| 16:00 - 17:00 | Practicals | |
| 17:10 - 18:10 | ||
| 18:30-20:15 | Dinner | |
| July 24 Day 10 | ||
| 8:00 - 9:00ish | Coffee breakfast | Bites Cafe |
| 9:00 - 11:00 | Advanced Lectures 4-5 | |
| 11:00 - 11:30 | Coffee break | |
| 11:30 - 12:30 | Advanced Lectures 6 | |
| 12:30 - 14:00 | Lunch | OLB 2.29 |
| 14:00 - 15:30 | Practicals | |
| 15:30 - 16:00 | Coffee break | |
| 16:00 - 17:00 | Practicals | |
| 17:10 - 18:10 | Research Seminar - Dr Agnieszka Bronowska, University of Newcastle | |
| 18:30-20:15 | Dinner | OLB 2.29 |
| July 25 Day 11 | ||
| 8:00 - 9:00ish | Coffee breakfast | Bites Cafe |
| 9:00 - 10:00 | Advanced Lectures 7 | |
| 10:00 - 11:00 | Practicals | |
| 11:00 - 11:30 | Coffee break | |
| 11:30 - 12:30 | Practicals | |
| 12:30 - 14:00 | Lunch | OLB 2.29 |
| 14:00 - 15:30 | Departure |
Advanced Seminars may be structured different depending on the lecturers.
Advanced: Machine Learning¶
| Date | Activity | Location |
|---|---|---|
| July 23 Day 9 | ||
| 8:00 - 9:00ish | Coffee breakfast | Bites Cafe |
| 9:00 - 10:00 | Brief introduction to Machine learnt Interatomic potentials - IBM | BSTC.2.40.PC |
| 10:00 - 11:00 | Representation, Atomic Descriptors - WB | BSTC.2.40.PC |
| 11:00 - 11:30 | Coffee break | BSTC G.36 |
| 11:30 - 12:30 | Families of methods - WB | BSTC.2.40.PC |
| 12:30 - 14:00 | Lunch | OLB 2.29 |
| 14:00 - 15:30 | Practicals | BSTC.2.40.PC |
| 15:30 - 16:00 | Coffee break | KGVI.IT Service Cluster |
| 16:00 - 17:00 | Practicals | BSTC.2.40.PC |
| 18:30-20:15 | Dinner | Urban Café |
| July 24 Day 10 | ||
| 8:00 - 9:00ish | Coffee breakfast | |
| 9:00 - 10:00 | Beyond RMSE, MD stability - IBM | BSTC.2.40.PC |
| 10:00 - 11:00 | Training workflows - iterative or active learning - IBM | BSTC.2.40.PC |
| 11:00 - 11:30 | Coffee break | BSTC G.36 |
| 11:30 - 12:30 | Foundation models and finetuning - IBM | BSTC.2.40.PC |
| 12:30 - 14:00 | Lunch | OLB 2.29 |
| 14:00 - 15:30 | Practicals | BSTC.2.40.PC |
| 15:30 - 16:00 | Coffee break | KGVI.IT Service Cluster |
| 16:00 - 17:00 | Practicals | BSTC.2.40.PC |
| 17:10 - 18:10 | Research Seminar - Dr Agnieszka Bronowska, University of Newcastle | RB 2 |
| 18:30-20:15 | Dinner | Urban Café |
| July 25 Day 11 | ||
| 8:00 - 9:00ish | Coffee breakfast | Cafe Bites |
| 9:00 - 10:00 | Advanced MACE - WB | BSTC.2.40.PC |
| 10:00 - 11:00 | Practicals | BSTC.2.40.PC |
| 11:00 - 11:30 | Coffee break | BSTC G.36 |
| 11:30 - 12:30 | Practicals | BSTC.2.40.PC |
| 12:30 - 14:00 | Lunch | OLB 2.29 |
| 14:00 - 15:30 | Departure |
Advanced: Mesoscale¶
| Date | Activity | Location |
|---|---|---|
| July 23 Day 9 | ||
| 8:00 - 9:00ish | Coffee breakfast | Cafe Bites |
| 9:00 - 11:00 | Advanced Lectures 1-2: Dissipative Particle Dynamics (MS) | BSTC.2.39 |
| 11:00 - 11:30 | Coffee break | BSTC G.36 |
| 11:30 - 12:30 | Advanced Lectures 3: DPD and mesoscale practicals (MS) | BSTC.2.39 |
| 12:30 - 14:00 | Lunch | OLB 2.29 |
| 14:00 - 15:30 | Practicals | BSTC.2.39 |
| 15:30 - 16:00 | Coffee break | KGVI.IT Service Cluster |
| 16:00 - 17:00 | Practicals | BSTC.2.39 |
| 18:30-20:15 | Dinner | Urban Café |
| July 24 Day 10 | ||
| 8:00 - 9:00ish | Coffee breakfast | Cafe Bites |
| 9:00 - 11:00 | Advanced Lectures 4-5: Lattice Boltzmann (XX) | BSTC.2.39 |
| 11:00 - 11:30 | Coffee break | BSTC G.36 |
| 11:30 - 12:30 | Advanced Lectures 6: Lattice Boltzmann (XX) | BSTC.2.39 |
| 12:30 - 14:00 | Lunch | OLB 2.29 |
| 14:00 - 15:30 | Practicals | BSTC.2.39 |
| 15:30 - 16:00 | Coffee break | KGVI.IT Service Cluster |
| 16:00 - 17:00 | Practicals | BSTC.2.39 |
| 17:10 - 18:10 | Research Seminar - Dr Agnieszka Bronowska, University of Newcastle | RB 2 |
| 18:30-20:15 | Dinner | Urban Café |
| July 25 Day 11 | ||
| 8:00 - 9:00ish | Coffee breakfast | Cafe Bites |
| 9:00 - 10:00 | Advanced Lectures 7: Multicomponent Lattice Boltzmann (XX) | BSTC.2.39 |
| 10:00 - 11:00 | Practicals | BSTC.2.39 |
| 11:00 - 11:30 | Coffee break | BSTC G.36 |
| 11:30 - 12:30 | Practicals | BSTC.2.39 |
| 12:30 - 14:00 | Lunch | OLB 2.29 |
| 14:00 - 15:30 | Practicals - optional | BSTC.2.39 |
Advanced: First Principles¶
| Date | Activity | Location |
|---|---|---|
| July 23 Day 9 | ||
| 8:00 - 9:00ish | Coffee breakfast | Cafe Bites |
| 9:00 - 10:00 | Intro to DFT (Matt) | BSTC.3.30.CHART.PC |
| 10:00 - 11:00 | Reciprocal Space + Plane Waves (Matt) | BSTC.3.30.CHART.PC |
| 11:00 - 11:30 | Coffee break | BSTC G.36 |
| 11:30 - 12:30 | Convergence & Intro to CASTEP (Matt) | BSTC.3.30.CHART.PC |
| 12:30 - 14:00 | Lunch | OLB 2.29 |
| 14:00 - 15:30 | Practicals CASTEP | BSTC.3.30.CHART.PC |
| 15:30 - 16:00 | Coffee break | KGVI.IT Service Cluster |
| 16:00 - 17:00 | Practicals CASTEP | BSTC.3.30.CHART.PC |
| 18:30-20:15 | Dinner | Urban Café |
| July 24 Day 10 | ||
| 8:00 - 9:00ish | Coffee breakfast | Cafe Bites |
| 9:00 - 10:00 | Practicals CASTEP | BSTC.3.30.CHART.PC |
| 10:00 - 11:00 | Quantum Chemistry (Barry) | BSTC.3.30.CHART.PC |
| 11:00 - 11:30 | Coffee break | BSTC G.36 |
| 11:30 - 12:30 | Intro to CRYSTAL (Barry) | BSTC.3.30.CHART.PC |
| 12:30 - 14:00 | Lunch | OLB 2.29 |
| 14:00 - 15:30 | Practicals CRYSTAL | BSTC.3.30.CHART.PC |
| 15:30 - 16:00 | Coffee break | KGVI.IT Service Cluster |
| 16:00 - 17:00 | Practicals CRYSTAL | BSTC.3.30.CHART.PC |
| 17:10 - 18:10 | Research Seminar - Dr Agnieszka Bronowska, University of Newcastle | RB 2 |
| 18:30-20:15 | Dinner | Urban Café |
| July 25 Day 11 | ||
| 8:00 - 9:00ish | Coffee breakfast | Cafe Bites |
| 9:00 - 10:00 | Real-space DFT + Intro to BigDFT(Laura) | BSTC.3.30.CHART.PC |
| 10:00 - 11:00 | BigDFT practical | BSTC.3.30.CHART.PC |
| 11:00 - 11:30 | Coffee break | BSTC G.36 |
| 11:30 - 12:30 | BigDFT practical | BSTC.3.30.CHART.PC |
| 12:30 - 14:00 | Lunch | OLB 2.29 |
| 14:00 - 15:30 | BigDFT practical - optional | BSTC.3.30.CHART.PC |
Advanced: Biological Simulations¶
| Date | Activity | Location |
|---|---|---|
| July 23 Day 9 | ||
| 8:00 - 9:00ish | Coffee breakfast | Cafe Bites |
| 9:00-10:00 | L1: Introduction to Proteins (MTD) | KGVI.IT Service Cluster |
| 10:00-11:00 | L2 & P: Protein Preparation (AM) | KGVI.IT Service Cluster |
| 11:00-11:30 | Coffee | BSTC G.36 |
| 11:30-12:30 | L3: Introduction to Docking (AM) | KGVI.IT Service Cluster |
| 12:30-14:00 | Lunch | OLB 2.29 |
| 14:00-15:30 | P: Docking (AM) | KGVI.IT Service Cluster |
| 15:30-16:00 | Coffee | OLB 2.29 |
| 16:00-17:00 | P: Simulating a ligand in water (AM) | KGVI.IT Service Cluster |
| 18:30-20:15 | Dinner | Urban Café |
| July 24 Day 10 | ||
| 8:00 - 9:00ish | Coffee breakfast | Cafe Bites |
| 9:00-10:00 | L4: Simulation Best Practices (MTD) | KGVI.IT Service Cluster |
| 10:00-11:00 | P: Simulatiing a protein (AM) | KGVI.IT Service Cluster |
| 11:00-11:30 | Coffee | BSTC G.36 |
| 11:30-12:30 | L5 & P: Analysis Tools (AM) | KGVI.IT Service Cluster |
| 12:30-14:00 | Lunch | OLB 2.29 |
| 14:00-15:00 | L6: Dimensionality Reduction & Clustering (MTD) | KGVI.IT Service Cluster |
| 15:00-15:30 | Coffee | KGVI.IT Service Cluster |
| 15:30-17:00 | P: Dimensionality Reduction & Clustering (MTD/AM) | KGVI.IT Service Cluster |
| 17:10 - 18:10 | Research Seminar - Dr Agnieszka Bronowska, University of Newcastle | RB 2 |
| 18:30-20:15 | Dinner | Urban Café |
| July 25 Day 11 | ||
| 8:00 - 9:00ish | Coffee breakfast | Cafe Bites |
| 9:00-10:00 | L7: Data Classification (MTD) | KGVI.IT Service Cluster |
| 10:00-11:00 | P: Data Classification (MTD/AM) | KGVI.IT Service Cluster |
| 11:00-11:30 | Coffee | BSTC G.36 |
| 11:30-12:30 | L8: Markov State Modelling (AM) | KGVI.IT Service Cluster |
| 12:30 - 14:00 | Lunch | OLB 2.29 |