NVE ensemble

The NVE 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 an internal energy E fluctuating around an equilibrium value E. This page describes how to sample the NVE ensemble from a molecular dynamics run.

Instructions for setting up a NVE ensemble

For the NVE ensemble there are two equivalent choices of tags to set up a molecular dynamics run. The user can either tune the Andersen thermostat or the Nose-Hoover thermostat. The Andersen thermostat thermostat can be used by setting the collision probability with the fictitious heat

NVE ensemble	Andersen	Nose-Hoover
MDALGO	1	2
additional tags	ANDERSEN_PROB=0.0	SMASS=-3