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 tested on v2.8 tested on master
NaCl_at_graphite-cmumd/cmumd.plmd tested on v2.8 tested on master with LOAD
NaCl_at_graphite-cmumd/coordination-profiles.plmd tested on v2.8 tested on master

Last tested: 30 Nov 2021, 15:22:16

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

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plumeDnest:21.011