Molecular simulation scripts for thin film water on NaCl surface

Dataset

DOI

LAMMPS and GROMACS molecular simulation input files. The system consists of thin film water confined in a 7 nm NaCl slit pore, and can be generated using the Python scripts in SystemGeneration. The simulation is either equilibrium molecular dynamics (EMD), non equilibrium molecular dynamics (NEMD), or hybrid grand canonical Monte Carlo - equilibrium molecular dynamics (GCMC-MD)

Identifier
DOI	https://doi.org/10.18419/DARUS-2726
Metadata Access	https://darus.uni-stuttgart.de/oai?verb=GetRecord&metadataPrefix=oai_datacite&identifier=doi:10.18419/DARUS-2726

Provenance
Creator	Gravelle, Simon
Publisher	DaRUS
Contributor	Gravelle, Simon; Huber, Frank
Publication Year	2022
Funding Reference	DFG 327154368
Rights	CC BY 4.0; info:eu-repo/semantics/openAccess; http://creativecommons.org/licenses/by/4.0
OpenAccess	true
Contact	Gravelle, Simon (Universität Stuttgart); Huber, Frank (Universität Stuttgart)

Representation
Resource Type	Dataset
Format	text/x-fixed-field; application/octet-stream; application/vnd.shana.informed.formtemplate; application/x-ipynb+json; text/x-python; text/plain
Size	10; 16; 555; 600; 9828; 5614; 8670; 5130; 437; 1605; 1865; 840; 513; 171; 308; 79; 448; 934
Version	1.0
Discipline	Chemistry; Natural Sciences; Physics