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jedick committed Jul 1, 2020
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# logKcalc

This R package calculates equilibrium constants for thermodynamic data files used in [The Geochemist's Workbench®](https://www.gwb.com).
It reads reactions from an input GWB data file, calculates equilibrium constants (log*K*) for the reactions using the [OBIGT database in CHNOSZ](http://chnosz.net/vignettes/obigt.html), and writes them to an output GWB file.
It reads reactions from an input GWB data file, calculates equilibrium constants (log *K*) for the reactions using the [OBIGT database in CHNOSZ](http://chnosz.net/vignettes/obigt.html), and writes them to an output GWB file.

## Installation

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## Features

* Change the temperature and pressure for log*K* calculations.
* Change the temperature and pressure for log *K* calculations.
* Update parameters for activity and osmotic coefficients (Debye-Hückel, H<sub>2</sub>O, CO<sub>2</sub>) for specified *T* and *P*.
* Add new species to the output file.
* List data references in the output file (requires CHNOSZ version > 1.3.6).
* Make plots comparing log*K* values from two data files.
* Update OBIGT using thermodynamic parameters (Δ*G*°, *S*° and *C<sub>p</sub>*°) fitted to log*K* values from a GWB file.
* Make plots comparing log&#8201;*K* values from two data files.
* Update OBIGT using thermodynamic parameters (Δ*G*°, *S*° and <i>C<sub>p</sub></i>°) fitted to log&#8201;*K* values from a GWB file.
* Enables addition of species from a GWB file to calculations and diagrams in CHNOSZ.

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