Project ID: plumID:19.043
Name: Multi Class - Harmonic Linear Discriminant Analysis (MC-HLDA)
Keywords: metadynamics, chemistry, HLDA
PLUMED version: 2.3
Contributor: GiovanniMaria Piccini
Submitted on: 08 May 2019
Publication: G. Piccini, D. Mendels, M. Parrinello, Metadynamics with Discriminants: A Tool for Understanding Chemistry. Journal of Chemical Theory and Computation. 14, 5040–5044 (2018)
PLUMED input files
Last tested: 20 Jan 2023, 09:37:05
Project description and instructions
MC-HLDA example for a 3-class problem (a symmetric SN2 reaction with three identical metastable states). A detailed explanation of the repository can be found here.
[v1] 08 May 2019: original submission
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