Project ID: plumID:19.008
Keywords: neural network, dimensionality reduction
PLUMED version: 2.5.0
Contributor: Vojtech Spiwok
Submitted on: 16 Apr 2019
Last revised: 24 Apr 2019
Publication: D. Trapl et al., Anncolvar: Approximation of Complex Collective Variables by Artificial Neural Networks for Analysis and Biasing of Molecular Simulations, Frontiers in Molecular Biosciences 6 (2019)
PLUMED input files
Last tested: 23 Sep 2020, 15:34:35
Project description and instructions
Neural networks were created by ancolvar (https://github.com/spiwokv/anncolvar) and used to approximate Isomap CVs for 5 ns metadynamics of cyclooctane derivative and to approximate molecular surface area for 0.5 ns metadynamics, 1 ns parallel tempering and 1 ns parallel tempering metadynamics of Trp-cage folding with molecular surface area and alpha-RMSD CVs.
[v1] 16 Apr 2019: original submission
[v2] 18 Apr 2019: updated DOI
[v3] 24 Apr 2019: zip moved to materialscloud.org
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