Project ID: plumID:19.083
Name: Blind Search for Complex Chemical Pathways Using Harmonic Linear Discriminant Analysis
Archive: https://github.com/gilgalad33/Chemical_pathway_search/archive/master.zip (browse)
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
Last tested: 02 Jul 2020, 15:25:52
Project description and instructions
The simulations were run on CP2K 5.1.
[v1] 16 Dec 2019: original submission
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