MD simulations (Leach)
... MD simulations in the canonical ensemble
As we have seen, in the microcanonical ensmble (N,V,E), an MD run is
completely mechanistic. However, in the canonical ensemble, where the
temperature, T replaces the energy, E (i.e.,the variables are N,V,T) one
has to provide a “thermostat”, i.e., a procedu ...