Category: 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.
This page describes to sample the NVT ensemble from a molecular dynamics run.
== 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 Multiple Anderson thermostats can be used.
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. Setting ISIF=0 will speed up the calculation because the stress
tensor is not computed.
