Automatic Coarse Graining of Polymers
arXiv:cond-mat/0311358 · doi:10.1016/j.polymer.2003.11.053
Abstract
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.
17 pages, 5 figures