Identification

Title

Input parameters for ab initio molecular dynamics simulations of water at non-ambient pressure and temperature using the CP2K code

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.

Resource type

nonGeographicDataset

Resource locator

https://webapps.bgs.ac.uk/services/ngdc/accessions/index.html#item183883

name: Data

function: download

https://doi.org/10.5285/b435d6b4-3628-43cc-aa24-6175ed5eef16

name: Digital Object Identifier (DOI)

function: information

Unique resource identifier

code

http://data.bgs.ac.uk/id/dataHolding/13608185

codeSpace

Dataset language

eng

Spatial reference system

code identifying the spatial reference system

Classification of spatial data and services

Topic category

geoscientificInformation

Keywords

Keyword set

keyword value

originating controlled vocabulary

title

reference date

date type

publication

effective date

2008-06-01

Keyword set

keyword value

Dielectric constant

NGDC Deposited Data

Water

originating controlled vocabulary

title

reference date

date type

revision

effective date

2022

Keyword set

keyword value

Keyword set

keyword value

NERC_DDC

Geographic location

West bounding longitude

East bounding longitude

North bounding latitude

South bounding latitude

Temporal reference

Temporal extent

Begin position

2020-11-01

End position

2023-10-31

Dataset reference date

date type

creation

effective date

2024-02-02

Frequency of update

notApplicable

Quality and validity

Lineage

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

Conformity

Conformity report

specification

title

reference date

date type

publication

effective date

2011

degree

false

explanation

See the referenced specification

Conformity report

specification

title

reference date

date type

publication

effective date

2010-12-08

degree

false

explanation

See http://eur-lex.europa.eu/LexUriServ/LexUriServ.do?uri=OJ:L:2010:323:0011:0102:EN:PDF

Data format

name of format

.txt

version of format

Constraints related to access and use

Constraint set

Limitations on public access

Constraint set

Limitations on public access

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.

Responsible organisations

Responsible party

organisation name

University of Bristol

full postal address

Wills Memorial Building, Queens Road

Bristol

BS8 1RJ

email address

not available

responsible party role

originator

Responsible party

organisation name

University of Bristol

full postal address

Wills Memorial Building, Queens Road

Bristol

BS8 1RJ

email address

not available

responsible party role

originator

Responsible party

organisation name

University of Bristol

full postal address

Wills Memorial Building, Queens Road, Clifton

Bristol

BS8 1RJ

email address

not available

responsible party role

originator

Responsible party

organisation name

British Geological Survey

email address

not available

responsible party role

distributor

Responsible party

organisation name

British Geological Survey

email address

not available

responsible party role

pointOfContact

Metadata on metadata

Metadata point of contact

organisation name

British Geological Survey

full postal address

Environmental Science Centre,Keyworth

NOTTINGHAM

NG12 5GG

United Kingdom

telephone number

+44 115 936 3100

email address

enquiries@bgs.ac.uk

responsible party role

pointOfContact

Metadata date

2024-04-18

Metadata language