Project ID: plumID:20.003
Name: Enhanced sampling of transition states
Archive: https://archive.materialscloud.org/record/file?file_id=c92bbbdf-ad95-4afb-bcda-df1a124fb1bd&record_id=107&filename=Enhanced_TS_Data_v2.zip
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 |    |
Last tested: 22 Apr 2024, 20:56:49
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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