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 tested on v2.8 tested on master
driver.dat tested on v2.8 tested on master

Last tested: 27 Sep 2022, 18:20:02

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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plumeDnest:21.044