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 available||2 Aug 2021|
|Publisher||University of Strathclyde|
|Date of data production||1 Oct 2017 - 11 May 2021|