Project ID: plumID:19.060
Name: Neural networks-based variationally enhanced sampling
Archive: https://github.com/luigibonati/deep-ves-data/raw/master/deep-ves-data.zip
Category: methods
Keywords: ves, neural networks
PLUMED version: 2.5-mod
Contributor: Luigi Bonati
Submitted on: 01 Aug 2019
Publication: submitted

PLUMED input files

File Compatible with
…e_quapp_potential/single_replica/inputs/plumed.dat tested on v2.5 tested on master with custom code
2_ala2/simulation/plumed.dat tested on v2.5 tested on master with custom code
3_ala4/simulation/plumed.dat tested on v2.5 tested on master with custom code
4_silicon/plumed.dat tested on v2.5 tested on master with custom code

Last tested: 18 Aug 2019, 14:15:15

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

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plumeDnest:19.060