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.
non geographic dataset
:
http://data.bgs.ac.uk/id/dataHolding/13608185
English
Geoscientific information
GEMET - INSPIRE themes, version 1.0:
BGS Thesaurus of Geosciences:
Dielectric constant
NGDC Deposited Data
Water
Free:
Free:
NERC_DDC
creation: 2024-02-02
2020-11-01
-
2023-10-31
University of Bristol
Oliver Lord
Wills Memorial Building, Queens Road,
Bristol,
BS8 1RJ
email:
not available
Role: originator
University of Bristol
Sarah. J. Fowler
Wills Memorial Building, Queens Road,
Bristol,
BS8 1RJ
email:
not available
Role: originator
University of Bristol
David. M. Sherman
Wills Memorial Building, Queens Road, Clifton,
Bristol,
BS8 1RJ
email:
not available
Role: originator
British Geological Survey
Enquiries
email:
not available
Role: distributor
British Geological Survey
Enquiries
email:
not available
Role: point of contact
Data Quality
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
INSPIRE Implementing rules laying down technical arrangements for the interoperability and harmonisation of Geology
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
Constraints
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]"
licenceOGL
Metadata about metadata
10c7531b-13e5-0b7d-e063-0937940a08a6
British Geological Survey
Environmental Science Centre,Keyworth,
NOTTINGHAM,
NG12 5GG,
United Kingdom
tel: +44 115 936 3100
email:
enquiries@bgs.ac.uk
Role: point of contact
2024-04-24