Project ID: plumID:25.009
Name: Ab Initio Multiple Walkers Metadynamics Simulations of Nitrate Photolysis in Water
Archive: https://github.com/kamtung-tonybill/Nitrate_Photolysis_Aqueous_Solution/archive/refs/heads/main.zip
Category: chemistry
Keywords: metadynamics, nitrate photolysis
PLUMED version: 2.8
Contributor: Kam-Tung Chan
Submitted on: 04 Apr 2025
Publication: K.-T. Chan, M. Berrens, Z. Chen, C. W. McCurdy, C. Anastasio, D. Donadio, Revealing the Photochemical Pathways of Nitrate in Water through First-Principles Simulations (2025)
PLUMED input files
Last tested: 23 Apr 2025, 10:06:18
Project description and instructions
Ab initio metadynamics simulations with multiple walkers were performed with CP2K 8.2 package. Further instructions can be found here.
Submission history
[v1] 04 Apr 2025: original submission
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