Project ID: plumID:19.028
Keywords: RAVE, reaction coordinate, deep learning, metadynamics, kinetics
PLUMED version: 2.3
Contributor: Pratyush Tiwary
Submitted on: 04 May 2019
Publication: Y. Wang, J. M. Lamim Ribeiro, P. Tiwary, Past–future information bottleneck framework for simultaneously sampling biomolecular reaction coordinate, thermodynamics and kinetics, (2018)
PLUMED input files
Last tested: 18 Aug 2019, 14:17:01
Project description and instructions
This needs PLUMED, GROMACS, tensorflow and Keras. Multiple rounds of MD and deep learning are performed to obtained converged reaction coordinate and free energy. All files for alanine dipeptide and benzene-T4L99A lysozyme are provided. Other info can be found here and here.
[v1] 04 May 2019: original submission
Click on the image below and get the code to add the badge to your website!