Automatic Coarse Graining of Polymers

Several recently proposed semi–automatic and fully–automatic coarse–graining schemes for polymer simulations are discussed. All these techniques derive effective potentials for multi–atom units or super–atoms from atomistic simulations. These include techniques relying on single chain simulations in vacuum and self–consistent optimizations from the melt like the simplex method and the inverted Boltzmann method. The focus is on matching the polymer structure on different scales. Several ways to obtain a time-scale for dynamic mapping are discussed additionally. Finally, similarities to other simulation areas where automatic optimization are applied as well are pointed out.