Supporting information for: "Improving predictions of solvation free energies from non-polarisable models by applying polarisation corrections" (Thesis data)

Dataset

Description

This dataset contains the python scripts and input files needed to run the simulations and the optimisation algorithm described in the thesis: "Improving predictions of solvation free energies from non-polarisable models by applying polarisation corrections". All the files can be opened with any text editor.
Date made available2 Aug 2021
PublisherUniversity of Strathclyde
Date of data production1 Oct 2017 - 11 May 2021

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