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
References in corpus (15)
- An efficient, multiple range random walk algorithm to calculate the density of states
- Determining the density of states for classical statistical models: A random walk algorithm to produce a flat histogram
- Simulation of a Single Polymer Chain in Solution by Combining Lattice Boltzmann and Molecular Dynamics
- Mapping atomistic to coarse-grained polymer models using automatic simplex optimization to fit structural properties
- Density of States Monte Carlo Method for Simulation of Fluids
- An improved Monte Carlo method for direct calculation of the density of states
- Coarse Graining of Nonbonded Inter-particle Potentials Using Automatic Simplex Optimization to Fit Structural Properties
- Wang-Landau sampling for quantum systems: algorithms to overcome tunneling problems and calculate the free energy
- Sampling along reaction coordinates with the Wang-Landau method
- Potential of Mean Force between a Spherical Particle Suspended in a Nematic Liquid Crystal and a Substrate
- Multicanonical Parallel Tempering
- Local Reorientation Dynamics of Semiflexible Polymers in the Melt
- Properties of Poly (isoprene) - Model Building in the Melt and in Solution
- Density of states of a binary Lennard-Jones Glass
- Local Structure and Dynamics of Trans-polyisoprene oligomers
Cited by in corpus (6)
- Biological and synthetic membranes: What can be learned from a coarse-grained description?
- Derivation of coarse-grained potentials via multistate iterative Boltzmann inversion
- Systematic coarse-graining of the dynamics of entangled polymer melts: the road from chemistry to rheology
- Statistical Mechanics of Hamiltonian Adaptive Resolution Simulations
- Multiscale Modeling and Coarse Graining of Polymer Dynamics: Simulations Guided by Statistical Beyond-Equilibrium Thermodynamics
- Extending Hamiltonian-Adaptive Resolution Simulation to Interfaces: An Updated LAMMPS Implementation and Application to Porous Solids