https://github.com/cmelab/aiche-2019-henry

Starting simply and being nice maximizes large-scale simulation impact

https://github.com/cmelab/aiche-2019-henry

Repository

Starting simply and being nice maximizes large-scale simulation impact

https://github.com/cmelab/AIChE-2019-Henry/blob/master/

[![DOI](https://zenodo.org/badge/220326339.svg)](https://zenodo.org/badge/latestdoi/220326339)

# AIChE-2019-Henry

## Paper & Tools

Paper on how coarse-graining reduces cognitive load and degrees of freedom, making simulations easier to run and understand while also reducing relaxation time and autocorrelation time.

- [Perspective paper on coarse-graining, cognitive load, and materials simulation](https://www.sciencedirect.com/science/article/pii/S0927025619304203)

System initialization, atom typing, force field schema and more! All with a convenient python API .
Make your simulations [TRUE (**t**ransferable, **r**eproducible, **u**sable, and **e**xtensible)](https://doi.org/10.6084/m9.figshare.8966312) with the MoSDeF framework!

- [ Molecular Simulation Design Framework (MoSDeF)](https://mosdef.org/)

Tutorial on how the MoSDeF framework can be used to coarse-grain an atomistic system using [SMILES](https://www.daylight.com/dayhtml/doc/theory/index.html) strings and use [hoomd-blue](https://glotzerlab.engin.umich.edu/hoomd-blue/) to run the simulation.

- [Coarse-graining tutorial](https://github.com/cmelab/CG-Tutorial)

Epoxy reaction methods using a hoomd plugin, enabling for the first time stochastic bonding in coarse grain epoxy systems and toolkit for screening epoxy chemistries and coarse-grain model model generation.

- [Reacting epoxy paper](https://www.worldscientific.com/doi/10.1142/S0219633618400059)
- [Epoxpy repository](https://bitbucket.org/cmelab/epoxpy/src/dev/)

Need a tool that can manage thousands of simulations/state points and support arbitrary workflows? Then you need the Signac framework!

- [Signac Framework](https://signac.io/)

## Poster Design 

Like the way the poster looks? Me too! I've linked below a youtube video that explains the design methodology and there is a template in the description of the youtube video.

- [How to create a better research poster in less time (including templates)](https://www.youtube.com/watch?v=1RwJbhkCA58)

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