Project ID: plumID:19.060
Name: Neural networks-based variationally enhanced sampling
Archive: https://github.com/luigibonati/deep-ves-data/archive/master.zip (browse)
Category: methods
Keywords: ves, neural networks
PLUMED version: 2.5
Contributor: Luigi Bonati
Submitted on: 01 Aug 2019
Last revised: 19 Aug 2019
Publication: L. Bonati, Y.-Y. Zhang, M. Parrinello, Neural networks-based variationally enhanced sampling. Proceedings of the National Academy of Sciences. 116, 17641–17647 (2019)

PLUMED input files

File Compatible with
…e_quapp_potential/single_replica/inputs/plumed.dat tested on v2.8 tested on master with LOAD
2_ala2/simulation/plumed.dat tested on v2.8 tested on master with LOAD
3_ala4/simulation/plumed.dat tested on v2.8 tested on master with LOAD
4_silicon/plumed.dat tested on v2.8 tested on master with LOAD

Last tested: 19 Nov 2022, 10:55:18

Project description and instructions
Code, input files, and example results of the DEEP-VES method, as presented in the paper Neural networks-based variationally enhanced sampling. More information about the content can be found here. Please note that the code requires LibTorch to work. As of now it is provided without documentation since we are still working on it. We plan to release it in PLUMED soon.

Submission history
[v1] 01 Aug 2019: original submission
[v2] 19 Aug 2019: updated doi

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