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Published September 14, 2020 | Version 0.2.2
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PyNCI

Authors/Creators

  • 1. CFisUC

Contributors

Supervisor:

  • 1. CFisUC

Description

Python tool for analyzing non-covalent interactions (NCIs) from charge density cube files using Johnson et al's approach (https://doi.org/10.1021/ja100936w). Depends on Numpy, Matplotlib, and the Atomic Simulation Environment (ASE) Python package (https://doi.org/10.1088/1361-648X/aa680e).

Notes

Link to GitLab repository for more recent versions of the code: https://gitlab.com/diofalmeida/pynci

Files

Files (19.7 kB)

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Additional details

References

  • J. Am. Chem. Soc. 2010, 132, 18, 6498–6506
  • Ask Hjorth Larsen et al 2017 J. Phys.: Condens. Matter 29 273002