Coarse Grained‐to‐Atomistic Mapping Algorithm: A Tool for Multiscale Simulations

  title={Coarse Grained‐to‐Atomistic Mapping Algorithm: A Tool for Multiscale Simulations},
  author={Steven O Nielsen and Bernd Ensing and Preston B. Moore and Michael L. Klein},
A key component to the success of multiscale modeling approaches is the ability to switch between molecular representations involving different levels of detail. In particular, the transition from a coarse to a fine representation is challenging because it requires the creation of information. To address this challenge, an algorithm is presented to fill in the detail when a coarse grain representation of a molecular system is replaced by an atomistic representation. The algorithm consists of… CONTINUE READING

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