Features

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