Project ID: plumID:23.004
Name: Melting curves of ice polymorphs in the vicinity of the liquid-liquid critical point
Archive: https://github.com/PabloPiaggi/mishima-melting-lines-2023/archive/refs/heads/main.zip
Category: chemistry
Keywords: water, liquid-liquid transition, second critical point, ice, polymorphs, melting curves, environment similarity, opes, density-functional theory, scan, machine learning potential
PLUMED version: 2.8
Contributor: Pablo Piaggi
Submitted on: 11 Feb 2023
Publication: P. M. Piaggi, T. E. Gartner, R. Car, P. G. Debenedetti, Melting curves of ice polymorphs in the vicinity of the liquid–liquid critical point. The Journal of Chemical Physics. 159 (2023)

PLUMED input files

File Compatible with
…-295K/CalculateOptimalSigma/IceIII/plumed-base.dat tested on v2.9 tested on master
…00bar-295K/CalculateOptimalSigma/IceIII/plumed.dat tested on v2.9 tested on master
…-295K/CalculateOptimalSigma/Liquid/plumed-base.dat tested on v2.9 tested on master
…00bar-295K/CalculateOptimalSigma/Liquid/plumed.dat tested on v2.9 tested on master
…sedCoexistence/IceIII/3-production/BASE/plumed.dat tested on v2.9 tested on master
…xistence/IceIII/3-production/BASE/plumed.equil.dat tested on v2.9 tested on master
…IceIII/3-production/IceIII-260.0-2500.0/plumed.dat tested on v2.9 tested on master
…/3-production/IceIII-260.0-2500.0/plumed.equil.dat tested on v2.9 tested on master
…IceIII/3-production/IceIII-265.0-2500.0/plumed.dat tested on v2.9 tested on master
…/3-production/IceIII-265.0-2500.0/plumed.equil.dat tested on v2.9 tested on master
…IceIII/3-production/IceIII-265.0-3000.0/plumed.dat tested on v2.9 tested on master
…/3-production/IceIII-265.0-3000.0/plumed.equil.dat tested on v2.9 tested on master
…IceIII/3-production/IceIII-270.0-2500.0/plumed.dat tested on v2.9 tested on master
…/3-production/IceIII-270.0-2500.0/plumed.equil.dat tested on v2.9 tested on master
…IceIII/3-production/IceIII-270.0-3000.0/plumed.dat tested on v2.9 tested on master
…/3-production/IceIII-270.0-3000.0/plumed.equil.dat tested on v2.9 tested on master
…IceIII/3-production/IceIII-275.0-2500.0/plumed.dat tested on v2.9 tested on master
…/3-production/IceIII-275.0-2500.0/plumed.equil.dat tested on v2.9 tested on master
…IceIII/3-production/IceIII-275.0-3000.0/plumed.dat tested on v2.9 tested on master
…/3-production/IceIII-275.0-3000.0/plumed.equil.dat tested on v2.9 tested on master

Last tested: 17 Apr 2024, 07:19:30

Project description and instructions
Simulations were performed using the following codes. LAMMPS (15 Apr 2020), DeePMD-kit v1.0.2-1-g6aee326-dirty - source branch r1.0 - source commit 6aee326, PLUMED 2.8.0-dev (git 54560ef-dirty)

Submission history
[v1] 11 Feb 2023: original submission

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