This module defines a set of thermodynamic observables commonly output by molecular simulation programs.
The name of this module is
thermodynamics. The module version is
Thermodynamic observables are stored in the
observables group for
global properties or in
observables/<group> for subsystems,
similarly to the
particles group. The groups have the following
observables \-- <group> +-- dimension: Integer \-- particle_number \-- (pressure) \-- (temperature) \-- (density) \-- ...
A scalar attribute of
Integer type that gives the dimension of
the space embedding the subsystem.
The number of particles in the subsystem stored as scalar H5MD
The following H5MD elements are optional, of scalar character, and use
The pressure of the subsystem.
The (instantaneous) temperature of the subsystem as inferred from the kinetic energy.
The number density of the subsystem stored as
The potential energy of the subsystem.
The kinetic energy of the subsystem.
The internal energy of the subsystem, typically the sum of potential and kinetic energy.
The enthalpy of the subsystem.
The latter 4 quantities are stored as per-particle averages. The corresponding extensive quantities (scaling linearly with the system size) are obtained by multiplication with the number of particles. Per-volume averages follow by multiplication with the number density if present.