Project ID: plumID:20.003
Name: Enhanced sampling of transition states
Keywords: Variationally Enhanced Sampling, Target distribution, Transition state, Enhanced Sampling, Nucleation, chemical reaction
PLUMED version: 2.6-dev
Contributor: Jayashrita Debnath
Submitted on: 13 Feb 2020
Publication: J. Debnath, M. Invernizzi, M. Parrinello, Enhanced Sampling of Transition States, Journal of Chemical Theory and Computation 15, 2454–2459 (2019)
PLUMED input files
Last tested: 08 Apr 2020, 08:37:34
Project description and instructions
The input files can be used to rerun the simulations. CP2K-6.1 was used for the chemical reaction simulation while LAMMPS ( 22 August 2018 stable release) was used for the nucleation example.
[v1] 13 Feb 2020: original submission
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