Project ID: plumID:22.008
Name: Ab initio metadynamics determination of temperature-dependent free-energy landscape in ultrasmall silver clusters
Archive: https://github.com/Sucerquia/Silver_ASE-plumed/archive/refs/heads/master.zip
Category: materials
Keywords: Well tempered metadynamics, ab-initio, ase
PLUMED version: 2.7
Contributor: Daniel Sucerquia
Submitted on: 02 Mar 2022
Publication: D. Sucerquia, C. Parra, P. Cossio, O. Lopez-Acevedo, Ab initio metadynamics determination of temperature-dependent free-energy landscape in ultrasmall silver clusters. The Journal of Chemical Physics. 156 (2022)
PLUMED input files
| File | Compatible with |
|---|---|
| Ag5/T10/plumed.dat |   |
| Ag5/T100/plumed.dat | |
| Ag5/T300/plumed.dat | |
| Ag6/T10/plumed.dat | |
| Ag6/T100/plumed.dat | |
| Ag6/T300/plumed.dat | |
| LJ-cluster/plumed.dat | |
Last tested: 22 Apr 2024, 20:45:42
Project description and instructions
This repository contains all the codes needed to reproduce the results presented in the paper using ab-initio Well Tempered Metadynamics simulations for Ag5 and Ag6 at different temperatures. For this work, we used a development version ASE 3.23 with the GPAW calculator (version 21.6).
Submission history
[v1] 02 Mar 2022: original submission
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