Project ID: plumID:19.031
Name: Ice nucleation using PIV-based path coordinates
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 et al., Navigating at Will on the Water Phase Diagram, Physical Review Letters 119 (2017)

PLUMED input files

File Compatible with
plumed.dat tested on v2.7 tested on master

Last tested: 22 Jul 2021, 09:32:43

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

Click on the image below and get the code to add the badge to your website!