Martini straight: Boosting performance using a shorter cutoff and GPUs

@article{Jong2016MartiniSB,
  title={Martini straight: Boosting performance using a shorter cutoff and GPUs},
  author={Djurre H. De Jong and Svetlana Baoukina and Helgi I. Ing{\'o}lfsson and Siewert J. Marrink},
  journal={Computer Physics Communications},
  year={2016},
  volume={199},
  pages={1-7}
}
Abstract In molecular dynamics simulations, sufficient sampling is of key importance and a continuous challenge in the field. The coarse grain Martini force field has been widely used to enhance sampling. In its original implementation, this force field applied a shifted Lennard-Jones potential for the non-bonded van der Waals interactions, to avoid problems related to a relatively short cutoff. Here we investigate the use of a straight cutoff Lennard-Jones potential with potential modifiers… CONTINUE READING

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