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 2024, 20:55:27
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.
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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