Toolkit for computational chemistry
This toolkit is designed to provide a user-friendly interface for users with or without a theoretical chemistry
background to calculate missing parameters (i.e., log K) required for their particular speciation problem.
Only input files are generated for quantum chemical programs.
The user must locate the quantum chemical packages themselves and run their calculations locally.
As listed below, there are four independent modules. Users may use them separately or in combination.
Please note that we have not yet implemented the means to input the calculated results into PHREEQC.
Modules
a) Conformational searchb) Solvation free energy (ΔGsolv) calculation
c) Proton dissociation constant (pKa) calculation
d) Stability constant (log K) calculation
Flowchart for the Toolkit module
