Corpus ID: 238583720

Associative bond swaps in molecular dynamics

@inproceedings{Ciarella2019AssociativeBS,
  title={Associative bond swaps in molecular dynamics},
  author={Simone Ciarella and Wouter G. Ellenbroek},
  year={2019}
}
We implement a three-body potential to model associative bond swaps, and release it as part of the HOOMD-blue software. The use of a three-body potential to model swaps has been proven to be effective and has recently provided useful insights into the mechanics and dynamics of adaptive network materials such as vitrimers. It is elegant because it can be used in plain molecular dynamics simulations without the need for topology-altering Monte Carlo steps, and naturally represents typical… Expand

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