Project ID: plumID:21.002
Name: Phase equilibrium of water with hexagonal and cubic ice using the SCAN functional
Archive: https://github.com/PabloPiaggi/PhaseEquilibriumWaterIceSCAN/archive/main.zip (browse)
Category: materials
Keywords: ice, water, SCAN, OPES, VES, multithermal, crystallization, environment similarity, refcv, reweighting
PLUMED version: 2.8
Contributor: Pablo Piaggi
Submitted on: 09 Jan 2021
Publication: P. M. Piaggi, A. Z. Panagiotopoulos, P. G. Debenedetti, R. Car, Phase Equilibrium of Water with Hexagonal and Cubic Ice Using the SCAN Functional, Journal of Chemical Theory and Computation 17, 3065–3077 (2021)

PLUMED input files

File Compatible with
…imulations/CoexistenceNNP/IceIc/Analyze/plumed.dat tested on master
…imulations/CoexistenceNNP/IceIh/Analyze/plumed.dat tested on master
Crystallization/IceIc/216molecules/340K/plumed.dat tested on master
…llization/IceIc/216molecules/340K/plumed.start.dat tested on master
Crystallization/IceIc/216molecules/350K/plumed.dat tested on master
…llization/IceIc/216molecules/350K/plumed.start.dat tested on master
Crystallization/IceIc/64molecules/350K/plumed.dat tested on master
…allization/IceIc/64molecules/350K/plumed.start.dat tested on master
…lization/IceIc/64molecules/Multithermal/plumed.dat tested on master
…on/IceIc/64molecules/Multithermal/plumed.start.dat tested on master
…lization/IceIc/96molecules/Multithermal/plumed.dat tested on master
…on/IceIc/96molecules/Multithermal/plumed.start.dat tested on master
Crystallization/IceIh/192molecules/350K/plumed.dat tested on master
…llization/IceIh/192molecules/350K/plumed.start.dat tested on master
Crystallization/IceIh/288molecules/350K/plumed.dat tested on master
…llization/IceIh/288molecules/350K/plumed.start.dat tested on master
Crystallization/IceIh/96molecules/330K/plumed.dat tested on master
…allization/IceIh/96molecules/330K/plumed.start.dat tested on master
…lization/IceIh/96molecules/Multithermal/plumed.dat tested on master
…on/IceIh/96molecules/Multithermal/plumed.start.dat tested on master
…Simulations/IceIc/216molecules/Template/plumed.dat tested on master
…tions/IceIc/216molecules/Template/plumed.start.dat tested on master
…lSimulations/IceIc/64molecules/Template/plumed.dat tested on master
…ations/IceIc/64molecules/Template/plumed.start.dat tested on master
…Simulations/IceIh/128molecules/Template/plumed.dat tested on master
…tions/IceIh/128molecules/Template/plumed.start.dat tested on master
…Simulations/IceIh/288molecules/Template/plumed.dat tested on master
…tions/IceIh/288molecules/Template/plumed.start.dat tested on master
MultithermalSimulations/Liquid/plumed.dat tested on master
MultithermalSimulations/Liquid/plumed.start.dat tested on master
Reweight/Example/NNP/plumed.dat tested on master

Last tested: 12 May 2021, 09:52:56

Project description and instructions
The simulations were performed with LAMMPS, PLUMED, the DeePMD-kit and QuantumEspresso.

Submission history
[v1] 09 Jan 2021: original submission

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