37 citations · 37 across the 1 of their papers we have counts for
2 papers
cond-mat.soft2002★ 37 cited
Deriving effective mesoscale potentials from atomistic simulations
Dirk Reith, Mathias Puetz, Florian Mueller-Plathe
We demonstrate how an iterative method for potential inversion from distribution functions developed for simple liquid systems can be generalized to polymer systems. It uses the di…
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…