Project ID: plumID:19.065
Name: Molecular Enhanced Sampling with Autoencoders
Keywords: enhanced sampling, collective variables, deep learning
PLUMED version: 2.5
Contributor: Wei Chen
Submitted on: 06 Sep 2019
Publication: W. Chen, A. L. Ferguson, Molecular enhanced sampling with autoencoders: On‐the‐fly collective variable discovery and accelerated free energy landscape exploration. Journal of Computational Chemistry. 39, 2079–2102 (2018)
PLUMED input files
Last tested: 19 Nov 2022, 10:54:12
Project description and instructions
These files are used to run umbrella sampling on autoencoder CVs for analine dipeptide. They were generated from autoencoder training using simulation data (which were done outside PLUMED, using deep learning packages such as Keras), and can be used with any simulation engine and PLUMED with “annfunc” module installed. Naming convention: iter_n_pc_[x,y].dat is the file for umbrella sampling in iteration n with [x,y] as the potential center in autoencoder CV space. For more information, please check out here and here.
[v1] 06 Sep 2019: original submission
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