Project ID: plumID:19.083
Name: Blind Search for Complex Chemical Pathways Using Harmonic Linear Discriminant Analysis
Archive: https://github.com/valeriorizzi/Chemical_pathway_search/archive/refs/heads/main.zip
Category: chemistry
Keywords: metadynamics, chemical reactions, reaction discovery
PLUMED version: 2.5
Contributor: Valerio Rizzi
Submitted on: 16 Dec 2019
Publication: V. Rizzi, D. Mendels, E. Sicilia, M. Parrinello, Blind Search for Complex Chemical Pathways Using Harmonic Linear Discriminant Analysis. Journal of Chemical Theory and Computation. 15, 4507–4515 (2019)
PLUMED input files
| File | Compatible with |
|---|---|
| Reaction_discovery/1.H2_NO/plumed.dat |   |
| Reaction_discovery/2.ICl/step1/A/plumed.dat | |
| Reaction_discovery/2.ICl/step1/B/plumed.dat | |
| Reaction_discovery/2.ICl/step2/plumed.dat | |
Last tested: 17 Apr 2024, 07:31:28
Project description and instructions
The simulations were run on CP2K 5.1.
Submission history
[v1] 16 Dec 2019: original submission
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