PLUMED-NEST by plumed-nest

Project ID: plumID:23.001
Name: Quantum phase diagram of water
Archive: https://github.com/sigbjobo/Quantum-phase-diagram-of-water/archive/refs/heads/plumed-nest.zip
Category: chemistry
Keywords: Ice, water, nucleation, environment similarity, interfaces, phase diagram, multiumbrella
PLUMED version: 2.8
Contributor: Sigbjørn-Løland Bore
Submitted on: 17 Jan 2023
Publication: S. L. Bore, F. Paesani, Realistic phase diagram of water from “first principles” data-driven quantum simulations. Nature Communications. 14 (2023)

PLUMED input files

File	Compatible with
…I/1-BiasedCoexistence/COEX_2000atm/240K/plumed.dat
…asedCoexistence/COEX_2000atm/240K/plumed.equil.dat
…asedCoexistence/COEX_2000atm/240K/plumed.order.dat
…asedCoexistence/COEX_2000atm/240K/plumed.start.dat
…BiasedCoexistence/COEX_2000.0atm/225.0K/plumed.dat
…Coexistence/COEX_2000.0atm/225.0K/plumed.equil.dat
…Coexistence/COEX_2000.0atm/225.0K/plumed.order.dat
…existence/COEX_2000.0atm/225.0K/plumed.restart.dat
…Coexistence/COEX_2000.0atm/225.0K/plumed.start.dat
…sedCoexistence/COEX_1.0atm/260.0K/plumed.start.dat
…Coexistence/COEX_5000.0atm/245.0K/plumed.equil.dat
…Coexistence/COEX_5000.0atm/245.0K/plumed.order.dat
…existence/COEX_5000.0atm/245.0K/plumed.restart.dat
…Coexistence/COEX_5000.0atm/245.0K/plumed.start.dat
…BiasedCoexistence/COEX_7000.0atm/245.0K/plumed.dat
…Coexistence/COEX_7000.0atm/245.0K/plumed.equil.dat
…Coexistence/COEX_7000.0atm/245.0K/plumed.order.dat
…Coexistence/COEX_7000.0atm/245.0K/plumed.start.dat

Last tested: 20 Feb 2025, 20:32:36

Project description and instructions
These Input files are for LAMMPS (29 Sep 2021) and PLUMED 2.8.

Submission history
[v1] 17 Jan 2023: original submission

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