print.nebpath: Print Nudged Elastic Band minima

Description Usage Arguments Examples

View source: R/nebs.R

Description

'print.nebpath' prints the list minima for Nudged Elastic Band

Usage

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## S3 method for class 'nebpath'
print(x, ...)

Arguments

x

nebpath object

...

further arguments passed to or from other methods.

Examples

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tfes<-fes(acealanme, imax=5000)
minima<-fesminima(tfes)
nebAD<-neb(minima, min1="A", min2="D", nsteps=20)
nebAD

Example output

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

metadynminer documentation built on Aug. 20, 2019, 5:24 p.m.