Automatic Coarse Graining of Polymers
Preprint
- 15 November 2003
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.Keywords
All Related Versions
- Version 1, 2003-11-15, ArXiv
- Published version: Polymer, 45 (11), 3869.
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