Question

Ensemble in Molecular dynamics?

Answer 1

$<b>NPT Ensemble. The constant-temperature, constant-pressure ensemble (NPT) allows control over both the temperature and pressure. ... This is the ensemble of choice when the correct pressure, volume, and densities are important in the simulation.$

Answer 2

NVT Ensemble. The constant-temperature, constant-volume ensemble (NVT), also referred to as the canonical ensemble, is the default ensemble provided in the Discover program. ... Without periodic boundary conditions, volume, pressure, and density are not defined. Constant-pressure dynamics cannot be carried out.