Master Equation Calculations

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parameter	default	description	use with...
me_code	mess	Name of the master equation code, mess for MESS and mesmer for MESMER.
mess_command	mess	Command to run MESS.	MESS
TemperatureList	1000	See MESS manual.	MESS
PressureList	760	See MESS manual.	MESS
EnergyStepOverTemperature	.2	See MESS manual	MESS
ExcessEnergyOverTemperature	30	See MESS manual.	MESS
ModelEnergyLimit	400	See MESS manual.	MESS
CalculationMethod	direct	See MESS manual.	MESS
ChemicalEigenvalueMax	0.2	See MESS manual.	MESS
EnergyRelaxationFactor	200	See MESS manual.	MESS
EnergyRelaxationPower	0.85	See MESS manual.	MESS
EnergyRelaxationExponentCutoff	15	See MESS manual.	MESS
epsilon	0.	The epsilon parameter from the Lennard-Jones potential in units of epsilon_unit.	MESS
epsilon_unit	K	Unit of the epsilon in the Lennard-Jones potential. Can be K, cm-1, or J/mol.	MESS
sigma	0.	The sigma parameter from the Lennard-Jones potential in Angstrom.	MESS
collider	He	The symbol for the collider, He, N2, Ar, O2 or H2O.	MESS
mesmer_command	mesmer	Command to run MESMER	MESMER

While KinBot is fully restartable, some parameters cannot be changed upon restart without compromising the calculations. These are marked with an asterisk (*).