Project ID: plumID:23.027
Name: CmuMD simulations of NaCl(aq) at NaCl
Archive: https://github.com/aaronrfinney/plumed-nest/raw/main/NaCl_charged_graphite.zip
Category: chemistry
Keywords: CmuMD, DFS, Q3, Pair Entropy
PLUMED version: 2.5.1
Contributor: Aaron Finney
Submitted on: 04 Jul 2023
Publication: A. R. Finney, M. Salvalaglio, Properties of aqueous electrolyte solutions at carbon electrodes: effects of concentration and surface charge on solution structure, ion clustering and thermodynamics in the electric double layer. Faraday Discussions. 249, 334–362 (2024)
PLUMED input files
| File | Compatible with |
|---|---|
| water-structure-driver.dat |    |
| ion-structure-driver.dat | |
| plumed.dat |  |
Last tested: 22 Apr 2024, 20:41:58
Project description and instructions
Run using GROMACS (2018.6) according to e.g., gmx mdrun -deffnm cmumd -cpi md.cpt -plumed plumed.dat. ion-structure-driver.dat and water-structure-driver.dat are PLUMED driver files to post-process the trajectories. Execute them using, plumed driver –plumed ion-structure-driver.dat –mf_xtc md.xtc.
Submission history
[v1] 04 Jul 2023: original submission
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