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|
Improving predictions of solvation free energies from non-polarisable models by applying polarisation correctionsAuthor: Barrera, M. C., 23 Aug 2021
Supervisor: Jorge, M. (Supervisor) & Price, C. J. (Supervisor)
Student thesis: Doctoral Thesis