Systematic evaluation of ReaxFF reactive force fields for biochemical applications
| Main Authors: | Furman, David, Wales, David, Moerman, Eugene |
|---|---|
| Format: | info dataset Journal |
| Terbitan: |
, 2020
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| Online Access: |
https://zenodo.org/record/4051100 |
Daftar Isi:
- The tar archive contains supporting information to accompany the publication. The data includes the ReaxFF force field files, XYZ and BGF geometry files for amino acid conformers and dipeptides, pathways of initial DNEB interpolations and full connected pathways of condensation reactions.