metadynminer3d (version 0.0.2)

feprof.minima3d: 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 minima3d
feprof(minims, imax = NULL)

Arguments

minims

minima3d object.

imax

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

Examples

# NOT RUN {
library(metadynminer3d)
tfes<-fes(acealanme3d, imax=5000)
minima<-fesminima(tfes)
prof<-feprof(minima)
prof
# }