Archive Meta Data

Author(s)

Maria H Rasmussen and Jan H Jensen

Title

AutomatedReactionsMetaMD

Description

Data for the article "Fast and automated identification of reactions with low barriers using meta-MD simulations".

In each of the unimolecular/bimolecular directories, the data is ordered according to the different meta-MD parameter set used;

   default_param: kpush=0.05, alp=0.3 and s=0.8
   second_param: kpush=0.03, alp=0.7 and s=0.6
   default_param+products: same as default_param but initialized with products from a previous run

The reactions are ordered for conformational (no change in adjacency matrix) and non-conformational (change in adjacency matrix)

For each parameter set a .csv file with SMILES and DFT energies and an archive containing .xyz files labelled according to the index in the .csv file.
The .csv file describes the forward and reverse mapped SMILES from the IRC calculation and the energi for that forward, reverse and ts including zero-point energy.