feprof.minima3d {metadynminer3d}

Calculate free energy profile for minima3d object

Description

'feprof.minima3d' calculates free energy profiles for free energy minima. It finds the global minimum at the 'imax' and calculates the evolution of free energies of a local vs. the global free energy minimum. The free energy of the global minimum is constant (zero).

Usage

## S3 method for class 'minima3d'
feprof(minims, imax = NULL)

Arguments

minims

minima3d object.

imax

index of a hill from which summation stops (default the rest of hills).

Examples

library(metadynminer3d)
tfes<-fes(acealanme3d, imax=5000)
minima<-fesminima(tfes)
prof<-feprof(minima)
prof