Project ID: plumID:19.031
Name: Ice nucleation using PIV-based path coordinates
Archive: https://github.com/physix-repo/plumed_input_nucleation/raw/main/plumed-input-nucleation.zip
Category: materials
Keywords: phase transitions, nucleation, TIP4P, path CV, PIV, metadynamics
PLUMED version: 2.5-dev
Contributor: Silvio Pipolo
Submitted on: 06 May 2019
Publication: S. Pipolo, M. Salanne, G. Ferlat, S. Klotz, A. M. Saitta, F. Pietrucci, Navigating at Will on the Water Phase Diagram. Physical Review Letters. 119 (2017)
PLUMED input files
| File | Compatible with |
|---|---|
| plumed.dat |   |
Last tested: 26 Jan 2024, 15:33:33
Project description and instructions
The input files provided were used in Phys. Rev. Lett. 119, 245701 (2017) to simulate the nucleation of ice from liquid water, using the TIP4P/2005 potential and GROMACS as MD engine. Two reference pdb files are needed, providing the endpoints of the transition. PLUMED must be compiled including the PIV module (configure –enable-modules=piv).
Submission history
[v1] 06 May 2019: original submission
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