Molecular simulation scripts for slit nanopores

DOI

GROMACS molecular simulation input files for slit nanopores made of NaCl and Na2SO4 solid walls, and filled with respectively NaCl and Na2SO4 solutions. Initial configuration with a given salt concentration can be generated using the Python script ConfigurationGenerator.py, and successive GROMACS runs can be performed by running the runall.sh Bash script. See the README.md file.

Identifier
DOI https://doi.org/10.18419/darus-3180
Related Identifier IsCitedBy https://doi.org/10.26434/chemrxiv-2023-6dml7
Metadata Access https://darus.uni-stuttgart.de/oai?verb=GetRecord&metadataPrefix=oai_datacite&identifier=doi:10.18419/darus-3180
Provenance
Creator Gravelle, Simon ORCID logo; Holm, Christian (ORCID: 0000-0003-2739-310X); Schlaich, Alexander (ORCID: 0000-0002-4250-363X)
Publisher DaRUS
Contributor Gravelle, Simon; Huber, Frank
Publication Year 2023
Funding Reference DFG, German Research Foundation 327154368 - SFB 1313 ; DFG, German Research Foundation EXC 2075-390740016
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; text/x-python; application/vnd.shana.informed.formtemplate; text/markdown; application/x-shellscript
Size 321; 319; 163; 1143793; 1231566; 8754; 11683; 251; 671; 191; 4680; 604; 2699; 2199; 1017; 171; 2206; 2216; 702; 548; 933; 164; 182
Version 1.0
Discipline Chemistry; Natural Sciences; Physics