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Dielectric response with short-ranged electrostatics (data set)

Repository URI

https://www.repository.cam.ac.uk/handle/1810/308406

Repository DOI

https://doi.org/10.17863/CAM.52565
Thumbnail Image

Files

OnlineData.tgz (45.49 MB)

Type

Dataset

Change log

Authors

Cox, Stephen  ORCID logo  https://orcid.org/0000-0003-2708-8711

Description

See README file for a detailed description of this dataset. This directory contains the LAMMPS input files, both with Ewald sums and LMFT. There are two subdirectories: 'BulkResponse' – Simulations of bulk liquid water; 'Slab' – Simulations for water confined between hydrophobic walls.

Version

Software / Usage instructions

LAMMPS (https://lammps.sandia.gov) See also: https://github.com/uccasco/LMFT https://github.com/uccasco/FiniteFields

Keywords

statistical mechanics, dielectrics, polar fluids, local molecular field theory

Publisher

Rights and licensing

Attribution 4.0 International (CC BY 4.0)
Except where otherwised noted, this item's license is described as Attribution 4.0 International (CC BY 4.0)
Sponsorship
Royal Commission for the Exhibition of 1851

Relationships

Supplements:
https://www.repository.cam.ac.uk/handle/1810/309614
https://doi.org/10.1073/pnas.2005847117

Collections

Research Data - Chemistry