Uncertainty Quantification

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parameter	default	description	use with...
uq	0	Turns on (0)/ off (1) Uncertainty Analysis feature.	MESS
uq_n	100	Number of MESS input files generated/number of iterations of MESS calculations	MESS
uq_max_runs	5	Maximum number of MESS calculations submitted to the queue at once	MESS
well_uq	0.5	Uncertainty in stable intermediate energy, +/- 0.5 kcal/mol	MESS
barrier_uq	1.0	Uncertainty in saddle point (TS) energy, +/- 1.0 kcal/mol	MESS
freq_uq	1.2	Uncertainty harmonic positive frequencies, factor of 1.2 corresponds to values ranging from 0.833 to 1.2 times the original frequency. Scaling is exact for 100 1/cm, and is larger for smaller and smaller for larger frequencies. Same quantity is used for the hindered rotor uncertainties.	MESS
imagfreq_uq	1.1	Uncertainty in imaginary frequency, factor of 1.1 corresponds to values ranging from 0.909 to 1.1 times the original frequency.	MESS
epsilon_uq	1.2	Multiplicative uncertainty factor of the epsilon Lennard-Jones parameter.	MESS
sigma_uq	1.2	Multiplicative uncertainty factor of the sigma Lennard-Jones parameter.	MESS
erelfact_uq	1.2	Multiplicative uncertainty factor of the energy relaxation preexponential factor.	MESS
enrelpow_uq	1.2	Multiplicative uncertainty factor of the energy relaxation power.	MESS
barrierless_rxn	0	Whether or not you want to include barrierless channels in your MESS input file	MESS
barrierless_template	''	Name of the barrierless template file, which holds the barrierless block needed for MESS. See the barrierless_mess.tpl file in the tpl directory.	MESS
barrierless_prod_template	''	Name of the barrierless product template file, which holds the barrierless product block needed for MESS. See the barrierless_prod_mess.tpl file in the tpl directory.	MESS
barrierless_energy	0.	Energy of the barrierless step of the reaction.	MESS
barrierless_states_file	''	Name of the barrierless states file, which holds the state information for the barrierless step. See the mc_flux.out file in the tpl directory.	MESS

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