Project ID: plumID:21.044
Name: NaCl nucleation
Archive: https://github.com/aaronrfinney/plumed-nest/raw/main/NaCl_nucleation_nest.zip
Category: chemistry
Keywords: metadynamics, DFS clustering
PLUMED version: 2.5.1
Contributor: Aaron Finney
Submitted on: 11 Nov 2021
Publication: A. R. Finney, M. Salvalaglio, Multiple pathways in NaCl homogeneous crystal nucleation. Faraday Discussions. 235, 56–80 (2022)
PLUMED input files
| File | Compatible with |
|---|---|
| plumed.dat |   |
| driver.dat | |
Last tested: 22 Apr 2024, 20:48:44
Project description and instructions
Run metadynamics with GROMACS 2018.6 according to e.g., gmx mdrun -deffnm md -plumed plumed.dat. Trajectories can be post-processed using PLUMED driver and the command plumed driver –plumed driver.dat –mf_xtc mytrj.xtc –timestep 0.001 –trajectory-stride 100. For analysis using driver.dat. PLUMED must be configured with the crystallization and adjmat modules (see the PLUMED documentation).
Submission history
[v1] 11 Nov 2021: original submission
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