Molecular Dynamics and Ensembles

INTEGRATOR [VERLET / RESPA / NOSE-HOOVER / LPISTON]

See also

Verlet Integrator, RESPA Integrator, Extended Nosé-Hoover Chain, Langevin Piston

THERMOSTAT [NOSE-HOOVER / LPISTON]

See also

Extended Nosé-Hoover Chain, Langevin Piston

BAROSTAT [MONTECARLO / BERENDSEN / BUSSI / NOSE-HOOVER / LPISTON]

See also

Monte Carlo Barostat, Berendsen Barostat, Bussi Barostat, Extended Nosé-Hoover Chain, Langevin Piston

PRESSURE [ISO / SEMI / ANISO]

ISO selects isotropic periodic-box fluctuations. SEMI couples the X and Y dimensions while allowing Z to fluctuate independently. ANISO selects anisotropic fluctuations. The supported modes depend on the selected barostat; follow the links above for compatibility details.