All Options
For all KIMMDY options see here.
Homolysis
reactions:
homolysis: ...edis
Dissociation energies data file
Type: Path
Default: edissoc.dat
itp
Additional itp file with bonded parameters
Type: Path
Default: ffbonded.itp
kmc
KMC algorithm for this reaction.
Type: str
Options: [‘rfkmc’, ‘frm’, ‘extrande’, ‘extrande_mod’]
Default: rfkmc
check_bound
Check the topology for bonds between plumed atom pairs
Type: bool
Default: False
arrhenius_equation
For setting values in the arrhenius equation
Dummy Reaction
reactions:
dummyreaction: ...example
This is an example of an option for a reaction.
Type: float
Default: 0.0
example2
This is another example of an option for a reaction.
Type: str
Default: hello
kmc
KMC algorithm for this reaction.
Type: str
Options: [‘rfkmc’, ‘frm’, ‘extrande’, ‘extrande_mod’]
Default: extrande_mod
Naive HAT
reactions:
hat_naive: ...frequency_factor
Frequency factor
Type: float
Default: 1
h_cutoff
Cutoff for H atom
Type: float
Default: 4
polling_rate
Polling rate
Type: float
Default: 1
kmc
KMC algorithm for this reaction.
Type: str
Options: [‘rfkmc’, ‘frm’, ‘extrande’, ‘extrande_mod’]
Default: extrande_mod