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harikrishna-chem authored Sep 8, 2023
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# PolymerStructurePredictor (PSP)
# PolymerStructurePredictor (PSP) [![Open In Colab](https://colab.research.google.com/assets/colab-badge.svg)][1]

Three-dimensional atomic-level models of polymers are necessary prerequisites for physics-based simulation studies. Polymer structure predictor (PSP) is capable of generating a hierarchy of polymer models, ranging from oligomers to infinite chains to crystals to amorphous models, using a simplified molecular-input line-entry system (SMILES) string of the polymer repeat unit as the primary input. The output structures and accompanying force field (GAFF2/OPLS-AA) parameter files are provided for downstream DFT and MD simulations.

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```angular2
python setup.py install
```
>**NOTE**: A colab notebook that demonstrates the step-by-step installation procedure and installs PSP and its dependencies has been provided.
>**NOTE**: A colab notebook that demonstrates the step-by-step installation procedure and installs PSP and its dependencies has been provided. [![Open In Colab](https://colab.research.google.com/assets/colab-badge.svg)][1]
[1]:https://colab.research.google.com/github/Ramprasad-Group/PSP/blob/master/Colab_notebook/psp_Colab_notebook.ipynb

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