Ab initio metadynamics determination of temperature-dependent free-energy landscape in ultrasmall silver clusters

Daniel Sucerquia, Cristian Parra, Pilar Cossio, Olga Lopez, https://arxiv.org/abs/2201.08761

This repository contains all the codes needed to reproduce the results of ab-initio Well Tempered Metadynamics simulations presented in the paper. This repository contains:

1. LJ-cluster: Codes to reproduce the LJ-cluster benchmark
2. Ag5: Codes to reproduce the Ag5 WT-MTD simulations at different temperatures
3. Ag6: Codes to reproduce the Ag6 WT-MTD simulations at different temperatures

Requirements

• ASE version > 3.22
• GPAW with LCAO basis set
• PLUMED2

Contact

Any comment or question, contact to Daniel Sucerquia at: daniel.sucerquia@udea.edu.co