Generalize workflow to be better able to work with coarse graining - Githubissues

cmelab / planckton

Reproducible exploration of organic photovoltaic morphology self-assembly using molecular dynamics.

GNU General Public License v3.0

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Generalize workflow to be better able to work with coarse graining #48

Open jennyfothergill opened 3 years ago

jennyfothergill commented 3 years ago

right now planckton can initialize atomistic opv sims, but how can we make it easier to run sims of CG systems?

Big picture ideal workflow:

make a polymer system using smiles for the beads (using planckton?)
make a CG mapping and model (using grits or chris' polymer utils)
calculate a ff for the CG model and run it (using MSIBI)
backmap to atomistic with the CG mapping (using grits)
calculate charge mobility (using morphct)

For planckton to fit in this workflow it needs to...

[ ] separate initialization from typing
[ ] make it easier to provide a custom ff