Next:
Monte Carlo Simulations in
Up:
CHE 800-002: Molecular Simulation
Previous:
Case Study 3: Dynamical
Ensembles
Subsections
Monte Carlo Simulations in the Isothermal-Isobaric (NPT) and Grand Canonical (
VT) Ensembles
Molecular Dynamics at Constant Temperature
Velocity Scaling: Isokinetics and the Berendsen Thermostat
Stochastic NVT Thermostats: Andersen, Langevin, and Dissipative Particle Dynamics
The Nosé-Hoover Chain
Molecular Dynamics at Constant Pressure: The Berendsen Barostat
Cameron Abrams, cfa22@drexel.edu
VT) Ensembles