Hybrid simulations: combining atomistic and coarse-grained force fields using virtual sites.

  title={Hybrid simulations: combining atomistic and coarse-grained force fields using virtual sites.},
  author={Andrzej J. Rzepiela and Martti Louhivuori and Christine Peter and Siewert J. Marrink},
  journal={Physical chemistry chemical physics : PCCP},
  volume={13 22},
Hybrid simulations, in which part of the system is represented at atomic resolution and the remaining part at a reduced, coarse-grained, level offer a powerful way to combine the accuracy associated with the atomistic force fields to the sampling speed obtained with coarse-grained (CG) potentials. In this work we introduce a straightforward scheme to perform hybrid simulations, making use of virtual sites to couple the two levels of resolution. With the help of these virtual sites interactions… CONTINUE READING
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