PLUMED-NEST

Project ID: plumID:21.047
Name: Enhancing Entropy and Enthalpy Fluctuations to Drive Crystallization in Atomistic Simulations
Archive: https://github.com/PabloPiaggi/PRL-2017-PairEntropy/archive/refs/heads/master.zip
Category: materials
Keywords: pair entropy, metadynamics, ves, solids, crystallization
PLUMED version: 2.8
Contributor: Pablo Piaggi
Submitted on: 29 Nov 2021
Publication: P. M. Piaggi, O. Valsson, M. Parrinello, Erratum: Enhancing Entropy and Enthalpy Fluctuations to Drive Crystallization in Atomistic Simulations [Phys. Rev. Lett. 119 , 015701 (2017)]. Physical Review Letters. 125 (2020)

PLUMED input files

File	Compatible with
Aluminum/1000K-MetaD/plumed.dat
Aluminum/1000K-MetaD/plumed.start.dat
Aluminum/800K-MetaD/plumed.dat
Aluminum/800K-MetaD/plumed.start.dat
Aluminum/850K-MetaD/plumed.dat
Aluminum/850K-MetaD/plumed.start.dat
Aluminum/900K-MetaD/plumed.dat
Aluminum/900K-MetaD/plumed.start.dat
Aluminum/950K-MetaD/plumed.dat
Aluminum/950K-MetaD/plumed.start.dat
Sodium/300K-MetaD/plumed.dat
Sodium/300K-MetaD/plumed.start.dat
Sodium/325K-MetaD/plumed.dat
Sodium/325K-MetaD/plumed.start.dat
Sodium/350K-MetaD/plumed.dat
Sodium/350K-MetaD/plumed.start.dat
Sodium/350K-VES/plumed.dat
Sodium/350K-VES/plumed.start.dat
Sodium/375K-MetaD/plumed.dat
Sodium/375K-MetaD/plumed.start.dat

Last tested: 22 Apr 2024, 20:50:43

Project description and instructions
The input files can be used with LAMMPS and PLUMED. I tested the files with the following versions. LAMMPS (15 Apr 2020), PLUMED version 2.8.0-dev (git 2998c35), the PAIRENTROPY CV is used with the LOAD keyword.

Submission history
[v1] 29 Nov 2021: original submission

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