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mms-fcul / PypKa

A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism
https://pypka.readthedocs.io/en/latest/
GNU Lesser General Public License v3.0
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Titration curve from CLI #18

Closed jgnseq closed 11 months ago

jgnseq commented 11 months ago

Creates a new option to be given in the parameters.dat file: " titration_curve = filename", that will output the full titration curve of the system in the pH range and step that was user defined.