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 available | 2 Aug 2021 |
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Publisher | University of Strathclyde |
Date of data production | 1 Oct 2017 - 11 May 2021 |
Student theses
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Improving predictions of solvation free energies from non-polarisable models by applying polarisation corrections
Barrera, M. C. (Author), Jorge, M. (Supervisor) & Price, C. J. (Supervisor), 23 Aug 2021Student thesis: Doctoral Thesis