Molecular simulation scripts for bulk solutions

DOI

GROMACS molecular simulation input files for bulk solutions of NaCl and Na2SO4. Initial configuration with different 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.

Identifier
DOI https://doi.org/10.18419/darus-3179
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-3179
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 327154368 - SFB 1313 ; DFG 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 application/octet-stream; text/x-python; application/vnd.shana.informed.formtemplate; text/markdown; application/x-shellscript
Size 355; 357536; 355374; 5963; 5661; 174; 555; 191; 3291; 609; 2562; 2206; 2560; 702; 363; 933; 156; 159
Version 1.0
Discipline Chemistry; Natural Sciences; Physics