Project ID: plumID:21.021
Keywords: Machine Learning, Metadynamics
PLUMED version: 2.7-mod
Contributor: Federico Giberti
Submitted on: 09 May 2021
Last revised: 04 Aug 2021
Publication: F. Giberti, G. A. Tribello, M. Ceriotti, Global Free-Energy Landscapes as a Smoothly Joined Collection of Local Maps. Journal of Chemical Theory and Computation. 17, 3292–3308 (2021)
PLUMED input files
Last tested: 27 Sep 2022, 18:19:08
Project description and instructions
There are different simulations that can be performed in the files. Some of them require only plumed. For the peptides calculation GROMACS 2018.6 is required, and for the LJ cluster LAMMPS. The files contain also a launch.sh bash script that illustrates how to execute the calculation. ATLAS requires a file containing a Gaussian Mixture Model that in our case was estimated using PAMM. More info can be found here.
[v1] 09 May 2021: original submission
[v2] 04 Aug 2021: updated doi
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