10c7531b-13e5-0b7d-e063-0937940a08a6 English nonGeographicDataset non geographic dataset British Geological Survey +44 115 936 3100 Environmental Science Centre,Keyworth NOTTINGHAM NOTTINGHAMSHIRE NG12 5GG United Kingdom enquiries@bgs.ac.uk pointOfContact 2026-04-30 UK GEMINI 2.3 http://data.bgs.ac.uk/id/dataHolding/13608185 Input parameters for ab initio molecular dynamics simulations of water at non-ambient pressure and temperature using the CP2K code 2024-02-02 creation http://data.bgs.ac.uk/id/dataHolding/13608185 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. Oliver Lord University of Bristol Wills Memorial Building, Queens Road Bristol BS8 1RJ not available originator Sarah. J. Fowler University of Bristol Wills Memorial Building, Queens Road Bristol BS8 1RJ not available originator David. M. Sherman University of Bristol Wills Memorial Building, Queens Road, Clifton Bristol BS8 1RJ not available originator Enquiries British Geological Survey United Kingdom not available distributor Enquiries British Geological Survey United Kingdom not available pointOfContact notApplicable https://resources.bgs.ac.uk/images/geonetworkThumbs/10c7531b-13e5-0b7d-e063-0937940a08a6.png Geology GEMET - INSPIRE themes, version 1.0 2008-06-01 publication Dielectric constant Water BGS Thesaurus of Geosciences 2022 revision NGDC Deposited Data Citable Data dataCentre NERC_DDC otherRestrictions licenceOGL Available under the Open Government Licence subject to the following acknowledgement accompanying the reproduced NERC materials "Contains NERC materials ©NERC [year]" otherRestrictions The copyright of materials derived from the British Geological Survey's work is vested in the Natural Environment Research Council [NERC]. No part of this work may be reproduced or transmitted in any form or by any means, or stored in a retrieval system of any nature, without the prior permission of the copyright holder, via the BGS Intellectual Property Rights Manager. Use by customers of information provided by the BGS, is at the customer's own risk. In view of the disparate sources of information at BGS's disposal, including such material donated to BGS, that BGS accepts in good faith as being accurate, the Natural Environment Research Council (NERC) gives no warranty, expressed or implied, as to the quality or accuracy of the information supplied, or to the information's suitability for any use. NERC/BGS accepts no liability whatever in respect of loss, damage, injury or other occurence however caused. Available under the Open Government Licence subject to the following acknowledgement accompanying the reproduced NERC materials "Contains NERC materials ©NERC [year]" English geoscientificInformation 2020-11-01 2023-10-31 Text file (TXT) witheld Enquiries British Geological Survey United Kingdom not available distributor https://webapps.bgs.ac.uk/services/ngdc/accessions/index.html#item183883 WWW:DOWNLOAD-1.0-http--download Data download https://doi.org/10.5285/b435d6b4-3628-43cc-aa24-6175ed5eef16 WWW:LINK-1.0-http--related Citation Information - Digital Object Identifier (DOI) 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 information nonGeographicDataset non geographic dataset INSPIRE Implementing rules laying down technical arrangements for the interoperability and harmonisation of Geology 2011 publication See the referenced specification false Commission Regulation (EU) No 1089/2010 of 23 November 2010 implementing Directive 2007/2/EC of the European Parliament and of the Council as regards interoperability of spatial data sets and services 2010-12-08 publication See http://eur-lex.europa.eu/LexUriServ/LexUriServ.do?uri=OJ:L:2010:323:0011:0102:EN:PDF false The data describe the methodology used to perform the simulations presented in the following paper: (in press) Mineral–water reactions in Earth’s mantle: predictions from Born theory and ab initio molecular dynamics. authors; Fowler, S. J. and Sherman, D. M. and Brodholt, J. P. and Sherman, D. M. Geochimica et Cosmochimica Acta