# Meeting 28/9 2022

@elindgren @erhart @ Chalmers

## Agenda
- Courses
- GPU course, deadline Friday (30/9)
- SANS course, deadline next Thursday (6/10)
- DMSC visit
- student-supervisor expectation
- Gromacs
- Benchmark
- Angular correlations
- Entropy maximization
- Dataset entropy measure
- Viktor's structures
- Added support generating dimers/trimers...
- TIF345
- Project 2a

## Courses
* GPU course: sit-in
* SANS course in Lund, 7-11 November. I have teaching on the 11th.
* DMSC - Explosives
* Organic molecules, N-O bonds
* Molecules stack,
* Phonon modes interact, phonon multiplication. Start by exciting lower modes, propagates up to higher (localized) intra-molecular modes.
* Piotr has done CCSD for these systems.
* Time at ISIS to measure this explosive. INS.
* Model system.
* Two month project technical ingredients
* DFT & Beyond - NWchem
* Model construction: NEP
* MD simulations to NEP
* Correlation functions with Dynasor
* Convert correlations to dispersions
* Measure dispersion

### TODO
- [ ] Email GPU course representative
- [ ] Write to Piotr about the ethics of the project
- [ ] Email SANS course representative ask if I can leave at Friday
- [ ] Print The Professional and personal development tool, fill out my copy and put a copy in Pual's office.

## Intermolecular interactions & NEP

### TODO
- [ ] Make a model for crystalline benzene
- EV-curves for benzene to generate structure, follow Paul's notebook.
- Repeat for x generations
- [ ] Make predictions with the model and send to Adam.