NVT ensemble
NVT ensemble
The NVT ensemble is a statistical ensemble that is used to study material properties under the conditions of a constant particle number N, constant volume V and a temperature fluctuating around an equilibrium value T. The ensemble can be sampled with molecular dynamics simulations.
Instructions for setting up a NVT ensemble
There are 4 possibilities to simulate the NVT ensemble. The stochastic Andersen thermostat or Langevin thermostat, the deterministic Nose-Hoover thermostat or MDALGO#MDALGO.3D13:_Multiple_Anderson_thermostats can be used.
| NVT ensemble | Andersen | Langevin | Nose-Hoover | Multiple Andersen |
|---|---|---|---|---|
| MDALGO | 1 | 3 | 2 | 13 |
| additional tags | ANDERSEN_PROB | LANGEVIN_GAMMA | SMASS | NSUBSYS, TSUBSYS, PSUBSYS |
The user is not allowed to set ISF>2 because then the volume of the simulation would be allowed to change and the simulation would not result in a NVT ensemble.