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 how to sample the NVT ensemble from a molecular dynamics run.
Instructions for setting up a NVT ensemble
There are 4 choices of thermostats which can either be stochastic or deterministic to simulate the NVT ensemble.
The stochastic Andersen thermostat or Langevin thermostat,
the deterministic Nose-Hoover thermostat or Multiple Anderson thermostats can be used.
See table for the corresponding MDALGO tags.
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. The tag IBRION has to be set to zero.
