Automated parametrization of the coarse-grained Martini force field for small organic molecules.

@article{Bereau2015AutomatedPO,
  title={Automated parametrization of the coarse-grained Martini force field for small organic molecules.},
  author={Tristan Bereau and Kurt Kremer},
  journal={Journal of chemical theory and computation},
  year={2015},
  volume={11 6},
  pages={2783-91}
}
The systematic exploration of chemical compound space holds many promises toward structure-function relationships and material design. In the context of computer simulations, progress is hampered by both the sheer number of compounds and the efforts associated with parametrizing a force field for every new molecule. A coarse-grained (CG) representation provides not only a reduced phase space but also a smaller number of compounds, due to the redundancy of CG representations mapping to the same… CONTINUE READING
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