Project ID: plumID:20.010
Name: Phase equilibrium of liquid water and hexagonal ice from enhanced sampling molecular dynamics simulations
Archive: https://github.com/PabloPiaggi/Crystallization-of-IceIh/archive/light.zip (browse)
Category: materials
Keywords: water, ice, TIP4P, crystallization, EnvironmentSimilarity, RefCV, kernel, VES, variationally enhanced sampling
PLUMED version: 2.6-dev
Contributor: Pablo Piaggi
Submitted on: 15 Apr 2020
Last revised: 03 Jun 2020
Publication: P. M. Piaggi, R. Car, Phase equilibrium of liquid water and hexagonal ice from enhanced sampling molecular dynamics simulations, The Journal of Chemical Physics 152, 204116 (2020)

PLUMED input files

File Compatible with
BiasedSimulations/16molecules/270K/plumed.dat tested on v2.6 tested on master
…iasedSimulations/16molecules/270K/plumed.start.dat tested on v2.6 tested on master
BiasedSimulations/16molecules/280K/plumed.dat tested on v2.6 tested on master
…iasedSimulations/16molecules/280K/plumed.start.dat tested on v2.6 tested on master
BiasedSimulations/16molecules/290K/plumed.dat tested on v2.6 tested on master
…iasedSimulations/16molecules/290K/plumed.start.dat tested on v2.6 tested on master
BiasedSimulations/16molecules/300K/plumed.dat tested on v2.6 tested on master
…iasedSimulations/16molecules/300K/plumed.start.dat tested on v2.6 tested on master
BiasedSimulations/288molecules/280K/plumed.dat tested on v2.6 tested on master
…asedSimulations/288molecules/280K/plumed.start.dat tested on v2.6 tested on master
BiasedSimulations/288molecules/290K/plumed.dat tested on v2.6 tested on master
…asedSimulations/288molecules/290K/plumed.start.dat tested on v2.6 tested on master
BiasedSimulations/288molecules/300K/plumed.dat tested on v2.6 tested on master
…asedSimulations/288molecules/300K/plumed.start.dat tested on v2.6 tested on master
BiasedSimulations/96molecules/270K/plumed.dat tested on v2.6 tested on master
…iasedSimulations/96molecules/270K/plumed.start.dat tested on v2.6 tested on master
BiasedSimulations/96molecules/280K/plumed.dat tested on v2.6 tested on master
…iasedSimulations/96molecules/280K/plumed.start.dat tested on v2.6 tested on master
BiasedSimulations/96molecules/290K/plumed.dat tested on v2.6 tested on master
…iasedSimulations/96molecules/290K/plumed.start.dat tested on v2.6 tested on master
BiasedSimulations/96molecules/300K/plumed.dat tested on v2.6 tested on master
…iasedSimulations/96molecules/300K/plumed.start.dat tested on v2.6 tested on master
Equilibration/16molecules/Distributions/plumed.dat tested on v2.6 tested on master
…ation/16molecules/MeanOfOrderParameters/plumed.dat tested on v2.6 tested on master
…quilibration/288molecules/Distributions/plumed.dat tested on v2.6 tested on master
…tion/288molecules/MeanOfOrderParameters/plumed.dat tested on v2.6 tested on master
Equilibration/96molecules/Distributions/plumed.dat tested on v2.6 tested on master
…ation/96molecules/MeanOfOrderParameters/plumed.dat tested on v2.6 tested on master

Last tested: 03 Jun 2020, 17:10:17

Project description and instructions
The simulations were performed with LAMMPS and the master branch of PLUMED. The crystallization and ves modules of PLUMED have to be enabled. The light branch of the GitHub repository does not contain outputs. You can find output files for the simulations in the master branch here.

Submission history
[v1] 15 Apr 2020: original submission
[v2] 29 May 2020: updated doi
[v3] 03 Jun 2020: updated title

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