Project ID: plumID:20.024
Name: Gaussian Mixture Based Enhanced Sampling (GAMBES)
Archive: https://github.com/Jayashrita/GAMBES/archive/master.zip (browse)
Category: methods
Keywords: enhanced sampling, probability based sampling, chemical reactions, rate calculation, static bias
PLUMED version: 2.7
Contributor: Jayashrita Debnath
Submitted on: 26 Aug 2020
Publication: J. Debnath, M. Parrinello, Gaussian Mixture-Based Enhanced Sampling for Statics and Dynamics, The Journal of Physical Chemistry Letters 11, 5076–5080 (2020)

PLUMED input files

File Compatible with
Alanine-dipeptide/plumed.dat tested on master with LOAD
Alanine-dipeptide/static_bias/plumed.dat tested on master with LOAD
Hydrobromination/known_propene/plumed.dat tested on master with LOAD
Hydrobromination/static_bias/plumed.dat tested on master with LOAD

Last tested: 23 Sep 2020, 15:24:46

Project description and instructions
The state files contain the GMM fit of the probability densities of the different states. GROMACS 2019 for running the Alanine input files and CP2K for running the Hydrobromination example.

Submission history
[v1] 26 Aug 2020: original submission

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plumeDnest:20.024