boltzmann_population
By Pierre Beaujean (pierre.beaujean@unamur.be).
Version 0.1 (Development).
Synopsis
boltzmann_population -
Compute the Boltzmann population of molecules
usage: boltzmann_population [-h] [-v] [-t TEMPERATURE] [-p PRESSURE] [-c {E,H,G,U}] [-f FACTOR] [infiles ...]
Positional arguments:
- infiles
sources
Optional arguments:
- -h, --help
show this help message and exit
- -v, --version
show program’s version number and exit
- -t, --temperature
Temperature (in K)
- -p, --pressure
Pressure (in Pa)
- -c, --criterion
Criterion for the population
- -f, --factor
multiply energies by a given factor
More information
Compute the Boltzmann population of molecules, based on:
their total energy (
-c E, default),their internal energy (
-c U),their enthalpy (
-c H),their free Gibbs energy (
-c G).
Checks if the molecular formula of all inputs matches (but that’s it, e.g. not that they have been obtained with the same method).