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)
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 tested on v2.6 tested on master
Reaction_discovery/2.ICl/step1/A/plumed.dat tested on v2.6 tested on master
Reaction_discovery/2.ICl/step1/B/plumed.dat tested on v2.6 tested on master
Reaction_discovery/2.ICl/step2/plumed.dat tested on v2.6 tested on master

Last tested: 23 Sep 2020, 15:26:17

Project description and instructions
The simulations were run on CP2K 5.1.

Submission history
[v1] 16 Dec 2019: original submission

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plumeDnest:19.083