PsiRESP: calculating RESP charges with Psi4

Python Jupyter Notebook Submitted 16 December 2021Published 04 May 2022

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Lily Wang (0000-0002-6095-6704), Megan L. O'Mara (0000-0002-8764-1585)


Wang et al., (2022). PsiRESP: calculating RESP charges with Psi4. Journal of Open Source Software, 7(73), 4100,

@article{Wang2022, doi = {10.21105/joss.04100}, url = {}, year = {2022}, publisher = {The Open Journal}, volume = {7}, number = {73}, pages = {4100}, author = {Lily Wang and Megan L. O'Mara}, title = {PsiRESP: calculating RESP charges with Psi4}, journal = {Journal of Open Source Software} }
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molecular dynamics atomic partial charges force fields resp

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