2 papers
cond-mat.mtrl-sci2001
Hydration of polyelectrolytes studied by molecular dynamics simulation
Oliver Biermann, Erich Haedicke, Sebastian Koltzenburg +2
Molecular dynamics simulations of diluted (~2.5 weight percent) aqueous solutions of two polyelectrolytes, namely sodium carboxy methyl cellulose (CMC) and sodium poly(acrylate) (P…
physics.comp-ph1999
Automatic Parameterization of Force Fields for Liquids by Simplex Optimization
Roland Faller, Heiko Schmitz, Oliver Biermann +1
We demonstrate an automatic method of force field development for molecular simulations. Parameter tuning is taken as an optimization problem in many dimensions. The parameters are…