Research output per year
Research output per year
Description
This dataset contains all the necessary input files to run the Molecular Dynamics simulations presented in the article. It includes Gromacs input files as well as scripts to automate the generation of an optimisation grid and validation simulations (for both bulk properties and solvation free energies).
| Date made available | 3 Nov 2023 |
|---|---|
| Publisher | University of Strathclyde |
Research output
- 1 Article
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Polarization-consistent force field for ketones
Barrera, M. C., Cree, J., Gomes, J. R. B. & Jorge, M., 1 Aug 2023, In: Journal of Molecular Liquids. 383, 8 p., 122070.Research output: Contribution to journal › Article › peer-review
Open AccessFile2 Citations (Scopus)32 Downloads (Pure)
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