Project ID: plumID:20.003
Name: Enhanced sampling of transition states
Category: methods
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

File Compatible with
plumed.dat tested on v2.9 tested on master with LOAD

Last tested: 28 Feb 2024, 07:02:08

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.

Submission history
[v1] 13 Feb 2020: original submission

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