summary.nebpath {metadynminer}

Print summary for Nudged Elastic Band

Description

'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).

Usage

## S3 method for class '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)