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# System prepended metadata

title: Meeting 28/9 2022

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# 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. 

