jszopi / repESP

Reproducing molecular ESP from partial charges and more
GNU General Public License v3.0
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Save location of fitting points to file in `esp_fit.py` script #7

Open jszopi opened 8 years ago

jszopi commented 8 years ago

User requested the ability to save fitting points to plot in a different program. The data points should have values calculated as requested (ESP, rep. ESP, etc.) and be filtered by distance from the slicing plane. Saving atom coordinates would be easy to implement and may be a future enhancement but for now the user will have to extract atoms from one of the original output files (e.g. Gaussian .log).