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) \-- ...
Integertype that gives the dimension of the space embedding the subsystem.
The following H5MD elements are optional, of scalar character, and use
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.