Project ID: plumID:20.018
Name: Free energy barriers from biased molecular dynamics simulations
Archive: https://github.com/kbal/fesbarrier/archive/main.zip (browse)
Category: methods
Keywords: kinetics, free energy barriers, chemical reactions, nucleation, metadynamics
PLUMED version: 2.6-mod
Contributor: Kristof Bal
Submitted on: 24 Jun 2020
Last revised: 02 Dec 2020
Publication: K. M. Bal, S. Fukuhara, Y. Shibuta, E. C. Neyts, Free energy barriers from biased molecular dynamics simulations. The Journal of Chemical Physics. 153 (2020)
PLUMED input files
| File | Compatible with |
|---|---|
| da-tt/plumed.inp |     |
| da-wt/plumed.inp | |
| dimer/plumed.inp | |
| na/plumed.inp | |
Last tested: 22 Apr 2025, 10:20:00
Project description and instructions
Used with a recent LAMMPS snapshot and CP2K 7.1. A representative PLUMED input for each system or setup is provided. Extra codes are included. Matching LAMMPS and CP2K inputs are also provided.
Click here to open manual pages for actions used in this project.
Submission history
[v1] 24 Jun 2020: original submission
[v2] 23 Sep 2020: updated doi
[v3] 02 Dec 2020: fixed file links
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