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SEDenmarkLab / molli_firstgen

In silico library generation tool box
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Support for charges #7

Open esalx opened 3 years ago

esalx commented 3 years ago

In the current implementation of molli.Molecule object we don't have the ability to use either net charges or atomic charges (or both together). This feature has been requested by multiple users at this point.

ianrinehart commented 3 years ago

I am interested in this. I am not opposed to writing it into the molecule class on my branch AND adding a scraper for the nwchem driver to allow the user to update charges from the nwchem outputs.