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# `COSMO`: COarse-grained Simulation of intrinsically disordered prOteins with openMM

-------------------------------------
<b>Package under refactoring</b>:
- Initially, the package was named `hpsOpenMM` because it used the hps scale to simulate IDP.
However, we are now implementing more models, such as mpipi, which do not use the hps scale anymore.
Therefore, a different name is needed. We decided to change the name to `cosmo`.

- If the name `hpsOpenMM` still appears in the documentation/source code, it means that we missed some instances of
renaming.
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### A coarse-grained simulation engine empowered by openMM

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4) `mpipi`: another model that using Wang-Frenkel short range potential instead of LJ 12-6
5) Other models can be easily implemented by defining them in `cosmo/parameters/model_parameters.py`

Model summary
<u>Models summary:</u>
-------------
| Model | components support | Implemented | Tested |
|------------|---------------------------------------|-------------------------|---------|
Expand Down Expand Up @@ -145,23 +137,23 @@ minimize = yes ;if not restart, then minimize will be loaded, otherwise, minimiz

## Bugs

- If you encounter any bugs, please report the issue to Quyen Vu (`vuqv.phys@gmail.com`).
- If you encounter any bugs, please report the issue to `Quyen Vu` (`vuqv.phys@gmail.com`).
- Please note that any bugs encountered are my responsibility and not that of the authors of the models.
Therefore, I kindly request that you refrain from bothering them regarding any issues that may arise.

## Acknowledgments
## <u>Acknowledgments:</u>


## Cite this work
## <u>Cite this work</u>

This software is based on the original work of Prof. Jeetain Mittal's group (hps family) and
Prof. Rosana Collepardo-Guevara's group (mpipi model). We have not published any paper using this software yet.
If you have used it in your publications, please cite the source accordingly.

* hps family:
* `hps` family (`hps-urry`, `hps-kr`, and `hps-ss`):
- (`hps-kr`) Dignon, G. L.; Zheng, W.; Kim, Y. C.; Best, R. B.; Mittal, J. Sequence Determinants of Protein Phase Behavior from a Coarse-Grained Model. PLoS Comput. Biol. 2018, 1–23. https://doi.org/10.1101/238170.
- (`hps-urry`) Regy, R. M.; Thompson, J.; Kim, Y. C.; Mittal, J. Improved Coarse-Grained Model for Studying Sequence Dependent Phase Separation of Disordered Proteins. Protein Sci. 2021, 30 (7), 1371–1379. https://doi.org/10.1002/pro.4094.
- (`hps-ss`) Rizuan, A.; Jovic, N.; Phan, T. M.; Kim, Y. C.; Mittal, J. Developing Bonded Potentials for a Coarse-Grained Model of Intrinsically Disordered Proteins. J. Chem. Inf. Model. 2022, 62 (18), 4474–4485. https://doi.org/10.1021/acs.jcim.2c00450.

* mpipi
* `mpipi`
- (`mpipi`) Joseph, J. A.; Reinhardt, A.; Aguirre, A.; Chew, P. Y.; Russell, K. O.; Espinosa, J. R.; Garaizar, A.; Collepardo-Guevara, R. Physics-Driven Coarse-Grained Model for Biomolecular Phase Separation with near-Quantitative Accuracy. Nat. Comput. Sci. 2021, 1 (11), 732–743. https://doi.org/10.1038/s43588-021-00155-3.

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