Input parameters for ab initio molecular dynamics simulations of water at non-ambient pressure and temperature using the CP2K code
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.
Simple
- Date (Creation)
- 2024-02-02
- Citation identifier
- http://data.bgs.ac.uk/id/dataHolding/13608185
- Point of contact
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Organisation name Individual name Electronic mail address Role University of Bristol
Oliver Lord
not available
Originator University of Bristol
Sarah. J. Fowler
not available
Originator University of Bristol
David. M. Sherman
not available
Originator British Geological Survey
Enquiries
not available
Distributor British Geological Survey
Enquiries
not available
Point of contact
- Maintenance and update frequency
- notApplicable
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GEMET - INSPIRE themes, version 1.0
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BGS Thesaurus of Geosciences
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Dielectric constant
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NGDC Deposited Data
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Water
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- dataCentre
- Keywords
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NERC_DDC
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- Access constraints
- Other restrictions
- Other constraints
- licenceOGL
- Use constraints
- Other restrictions
- Other constraints
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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.
- Other constraints
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Available under the Open Government Licence subject to the following acknowledgement accompanying the reproduced NERC materials "Contains NERC materials ©NERC [year]"
- Language
- English
- Topic category
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- Geoscientific information
- Begin date
- 2020-11-01
- End date
- 2023-10-31
Reference System Information
- Distribution format
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Name Version .txt
- Distributor contact
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Organisation name Individual name Electronic mail address Role British Geological Survey
Enquiries
not available
Distributor
- OnLine resource
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Protocol Linkage Name https://webapps.bgs.ac.uk/services/ngdc/accessions/index.html#item183883 Data
- OnLine resource
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Protocol Linkage Name https://doi.org/10.5285/b435d6b4-3628-43cc-aa24-6175ed5eef16 Digital Object Identifier (DOI)
- Hierarchy level
- Non geographic dataset
- Other
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non geographic dataset
Conformance result
- Title
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INSPIRE Implementing rules laying down technical arrangements for the interoperability and harmonisation of Geology
- Date (Publication)
- 2011
- Explanation
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See the referenced specification
- Pass
- No
Conformance result
- Title
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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
- Date (Publication)
- 2010-12-08
- Explanation
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See http://eur-lex.europa.eu/LexUriServ/LexUriServ.do?uri=OJ:L:2010:323:0011:0102:EN:PDF
- Pass
- No
- Statement
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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
Metadata
- File identifier
- 10c7531b-13e5-0b7d-e063-0937940a08a6 XML
- Metadata language
- English
- Hierarchy level
- Non geographic dataset
- Hierarchy level name
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non geographic dataset
- Date stamp
- 2024-12-07
- Metadata standard name
- UK GEMINI
- Metadata standard version
-
2.3
- Metadata author
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Organisation name Individual name Electronic mail address Role British Geological Survey
Point of contact
- Dataset URI