summary.nebpath: Print summary for Nudged Elastic Band

In spiwokv/metadynminer: Tools to Read, Analyze and Visualize Metadynamics HILLS Files from 'Plumed'

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)

spiwokv/metadynminer documentation built on Dec. 3, 2023, 5:05 a.m.