1. University of Copenhagen
  2. Gemma C. Solomon group
  3. pulling_gold_junctions

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Title: /reaxff/1e-5 run_1
Authors: Bro-Jørgensen, William
Keywords: Machine learning
Molecular electronics
molecular dynamics
Issue Date: 16-Jan-2025
Publisher: Niels Bohr Institute, University of Copenhagen
Department of Chemistry and Nano-Science Center, University of Copenhagen
Department of Chemistry, University of California Davis
Description: Run 1 - note that atom_style should be 'full' and NOT 'atomic'. I had to change it due to a bug in ioChem-BD
URI: https://iochembd.chem.ku.dk/browse/handle/100/231
Appears in Collections:pulling_gold_junctions - DOI: 10.19061/iochem-bd-9-11

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