Print summary for Nudged Elastic Band

`print.nebpath` prints the list minima for Nudged Elastic Band, activation energies and half lives calculated by Eyring equation (https://doi.org/10.1063/1.1749604).

# S3 method for nebpath
summary(object, temp = 300, eunit = "kJ/mol", ...)

Arguments

object

nebpath object.

temp

temperature in Kelvins.

eunit

energy units (kJ/mol or kcal/mol, kJ/mol is default).

...

further arguments passed to or from other methods.

Examples

tfes<-fes(acealanme, imax=5000)
minima<-fesminima(tfes)
nebAD<-neb(minima, min1="A", min2="D", nsteps=20)
summary(nebAD)
#> path between minima:
#>   letter CV1bin CV2bin       CV1      CV2 free_energy
#> 1      A     79    235 -1.219677 2.624154   -58.22765
#>   letter CV1bin CV2bin       CV1       CV2 free_energy
#> 4      D    166    153 0.9239978 0.6036786   -54.17444
#> with kinetics
#>   direction   deltag   halflife units
#> 1        -> 25.07136   2.571014    ns
#> 2        <- 21.01814 506.279375    ps