How can I obtain Leenard-Jones non-bonding parameters for Ti4+?

12 December 2024 1 7K Report

I want to run a classical molecular dynamics simulation of Ti4+ in aqueous solution. However, I am unable to find the sigma and epsilon parameters for Ti4+ from literature.

Stefan Bringuier

Not sure this will help given you have a specific the charge oxidation state, but you can grab the universal LJ params here:

https://lennard-jones-params.stefanbringuier.info

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