List of ESPResSo++ capabilities

Molecular Dynamics

  • Langevin thermostat and barostat
  • Berendsen thermostat and barostat
  • Rattle and Settle algorithms
  • Angular and dihedral interactions
  • Bonded and non-bonded interactions (FENE, Lennard-Jones, etc.)
  • Tabulated interactions

Adaptive Resolution Simulations (AdResS)

  • F-AdResS
  • H-AdResS

Lattice Boltzmann

  • Coupling to MD via viscous drag
  • Robust time-scale separation between MD and LB
  • External forces