Molecular simulation scripts for slit nanopores with tunable hydrophilicity

DOI

GROMACS molecular simulation input files for slit nanopores filled with liquid water. Initial configuration can be generated using the Python script build_system.py. Use the bash script run_gmx.sh to run GROMACS. See the README.md file.

Identifier
DOI https://doi.org/10.18419/darus-3732
Metadata Access https://darus.uni-stuttgart.de/oai?verb=GetRecord&metadataPrefix=oai_datacite&identifier=doi:10.18419/darus-3732
Provenance
Creator Gravelle, Simon ORCID logo
Publisher DaRUS
Contributor Gravelle, Simon
Publication Year 2023
Funding Reference DFG 327154368 - SFB 1313 ; European Commission info:eu-repo/grantAgreement/EC/HE/101065060
Rights CC BY 4.0; info:eu-repo/semantics/openAccess; http://creativecommons.org/licenses/by/4.0
OpenAccess true
Contact Gravelle, Simon (Université Grenoble Alpes - UGA)
Representation
Resource Type Dataset
Format application/octet-stream; text/x-python; application/vnd.shana.informed.formtemplate; text/plain; text/markdown; application/x-sh
Size 315; 14050; 233535; 468; 192; 222; 902; 535; 536; 475; 462; 448; 453; 488; 672; 466; 104; 1601
Version 1.0
Discipline Chemistry; Natural Sciences; Physics