What software is available out there to calculate the equilibrium in a set of reactions in aqueous solution? In particular, I'm interested in software general enough to simulate things like titration curves involving acido-basicity, complex formation, precipitation…
A web search turns up plenty of academic papers giving algorithms to find the equilibrium of such systems, but I'd like to find software that actually performs it. In particular, it would be really helpful if there existed such software that included a decent database of reaction constants for some well-known reactions (pKa for common acide-base couples, complexation and precipitation constants, etc.).
Edit: Apparently I was unclear: I'm not looking for molecular simulation codes, but for software that can calculate chemical equilibrium in solution from initial concentrations and a database of equilibrium constants for each possible reaction. The kind of thing teachers can use to predict titration curve and demonstrate the effect of various initial concentrations to students.
Answer
ChemEQL is pretty nice in some instances and free, but it looks like it has been mostly abandoned.
I'm aware of Titrator, but it only runs on Windows and I've never had a chance to run it. It's also free.
I've heard good things about Visual MINTEQ, but it is Windows only and I've never had a chance to run it. Supposedly well maintained.
There is also PHREEQC, which sort of works on stuff other than Windows. I hear it is harder to use, but probably worth it.
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