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 2024, 20:50:13
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.
Submission history
[v1] 19 Mar 2021: original submission
[v2] 04 Aug 2021: updated doi
Badge
Click on the image below and get the code to add the badge to your website!
