.. _examples:

**********************************
Example Condition Files
**********************************

Ethane pyrolysis (Minimal)
========================

This is the minimal example file characterizing a very basic system for ethane pyrolysis and should run quickly if RMG is set up properly. It does not include any 
calculation of pressure-dependent reaction rates.

.. literalinclude:: ../../../examples/RMG/minimal/condition.txt


1,3-hexadiene pyrolysis
========================

This example models the pyrolysis of 1,3-hexadiene and demonstrates the effect of turning on the pressure-dependence module within RMG.  

.. literalinclude:: ../../../examples/RMG/hexadiene/condition.txt


Butane oxidation with pruning
=============================

This example illustrates the use of pruning to reduce model generation time, as well as the simulation of
as multiple reaction conditions in a single condition file. The example should
take at least several hours to run and may require allocation
of a large amount of memory (e.g. 1500 MB) to complete:

.. literalinclude:: ../../../examples/RMG/butane_pruning/condition.txt


Cyclopropane pyrolysis with quantum mechanics calculations
================================

This is an example illustrating the use of on-the-fly thermo
calculations. Gaussian03 is used to estimate thermodynamic
properties of cyclic species, like cyclopropane. In particular,
the semi-empirical PM3 method, with RRHO treatment of partition
functions is used. Without this feature, RMG would try to estimate
thermodynamic properties of cyclic species using the typical Benson
groups, and would only apply an appropriate ad hoc ring correction
if it is in Ring_Library.txt. The example should take roughly 45
minutes to run and requires several additional dependencies, as
described in the :ref:`installation documentation <installing_qm>`.

.. literalinclude:: ../../../examples/RMG/cyclopropane_QM/condition.txt

Octane liquid phase autoxidation
================================
This example showcases RMG's ability to model liquid-phase reaction systems.

.. literalinclude:: ../../../examples/RMG/liquidphase/condition.txt


Diethylsulfide and H2O desulfurization
================================
RMG 4.0+ can now handle systems involving sulfur-containing compounds.  This example models the desulfurization of diethylsulfide in the presence of water.

.. literalinclude:: ../../../examples/RMG/diethylsulfide/condition.txt