Project ID: plumID:21.011
Name: CmuMD simulations of NaCl(aq) at graphite
Archive: https://github.com/aaronrfinney/plumed-nest/raw/main/NaCl_at_graphite-cmumd.zip
Category: chemistry
Keywords: CmuMD, DFS clustering
PLUMED version: 2.5.1
Contributor: Aaron Finney
Submitted on: 19 Mar 2021
Last revised: 04 Aug 2021
Publication: A. R. Finney, I. J. McPherson, P. R. Unwin, M. Salvalaglio, Electrochemistry, ion adsorption and dynamics in the double layer: a study of NaCl(aq) on graphite. Chemical Science. 12, 11166–11180 (2021)
PLUMED input files
| File | Compatible with |
|---|---|
| NaCl_at_graphite-cmumd/clusters.plmd |   |
| NaCl_at_graphite-cmumd/cmumd.plmd |   |
| NaCl_at_graphite-cmumd/coordination-profiles.plmd | |
Last tested: 22 Apr 2025, 10:11:37
Project description and instructions
Run using GROMACS (2018.6) according to e.g., gmx mdrun -deffnm cmumd -cpi md.cpt -plumed cmumd.plmd. The files coordination-profiles.plmd and clusters.plmd are PLUMED driver files for post-processing of MD trajectory files. They generate average coordination number profiles and information regarding ion clusters in solution. More info can be found here.
Click here to open manual pages for actions used in this project.
Submission history
[v1] 19 Mar 2021: original submission
[v2] 04 Aug 2021: updated doi
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