Project ID: plumID:22.025
Name: Bubble nucleation rate predictions in a Lennard-Jones fluid
Archive: https://github.com/kbal/bubblenucleation/archive/main.zip (browse)
Keywords: free energies, kinetics, reweighted Jarzynski sampling, neural network, nucleation
PLUMED version: 2.8
Contributor: Kristof Bal
Submitted on: 31 May 2022
Last revised: 19 Nov 2022
Publication: K. M. Bal, E. C. Neyts, Extending and validating bubble nucleation rate predictions in a Lennard-Jones fluid with enhanced sampling methods and transition state theory. The Journal of Chemical Physics. 157, 184113 (2022)
PLUMED input files
Last tested: 19 Nov 2022, 10:49:37
Project description and instructions
LAMMPS and PLUMED input files for calculation of bubble nucleation rates in Lennard-Jones fluids. Combines the reweighted Jarzynski sampling recipe with recrossing-corrected TST for rate calculation. Python with scikit-learn is also needed for intermediate processing. See README for more details.
[v1] 31 May 2022: original submission
[v2] 19 Nov 2022: updated reference
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