Input parameters for ab initio molecular dynamics simulations of water at non-ambient pressure and temperature using the CP2K code
| Dataset title | Input parameters for ab initio molecular dynamics simulations of water at non-ambient pressure and temperature using the CP2K code |
|---|---|
| Dataset creators | Oliver T. Lord, University of Bristol Sarah J. Fowler, University of Bristol David M. Sherman, University of Bristol John P. Brodholt, University College London |
| Dataset theme | Geoscientific Information |
| Dataset abstract | This deposit consists of a readme file, which describes the file 'simulationinput.in'. This is a simple text file that contains the information necessary to run any of the ab initio molecular dynamics computer simulations described in the paper that links to this deposit, using the CP2K software package. CP2K is open source. Paper in press: Mineral–water reactions in Earth’s mantle: predictions from Born theory and ab initio molecular dynamics, Fowler, S. J. and Sherman, D. M. and Brodholt, J. P. and Sherman, D. M. Geochimica et Cosmochimica Acta. |
| Dataset content dates | 01/11/2020 to 31/10/2023 |
| Dataset spatial coverage | Not applicable |
| Dataset supply format | .txt |
| Dataset language | English-United Kingdom |
| Dataset discovery metadata record | Discovery Link to the dataset's BGS Discovery Metadata record |
| Dataset publisher | NERC EDS National Geoscience Data Centre |
| Dataset publication date | 08/02/2024 |
| Dataset digital object identifier (DOI) | 10.5285/b435d6b4-3628-43cc-aa24-6175ed5eef16 |
| Dataset citation text | Lord, O.T., Fowler, S.J., Sherman, D.M., Brodholt, J.P. (2024). Input parameters for ab initio molecular dynamics simulations of water at non-ambient pressure and temperature using the CP2K code. NERC EDS National Geoscience Data Centre. (Dataset). https://doi.org/10.5285/b435d6b4-3628-43cc-aa24-6175ed5eef16 |
| Constraints and terms of use | This data set is available under Open Government Licence, subject to the following acknowledgement accompanying any reproduced materials: "Contains data supplied by permission of the Natural Environment Research Council [YEAR]". |
| Access the dataset | https://webapps.bgs.ac.uk/services/ngdc/accessions/index.html#item183883 |
| Further information | Sarah J. Fowler, David M. Sherman, John P. Brodholt, Oliver T. Lord. Mineral-water reactions in Earth's mantle: Predictions from Born theory and ab initio molecular dynamics, Geochimica et Cosmochimica Acta, Volume 372, 2024, Pages 111-123, ISSN 0016-7037. https://doi.org/10.1016/j.gca.2024.03.012 |