Calculate free energy profile for minima object

`feprof.minima` 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).

# S3 method for minima
feprof(minims, imax = NULL)

Arguments

minims

minima object.

imax

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

Examples

tfes<-fes(acealanme, imax=5000)
minima<-fesminima(tfes)
prof<-feprof(minima)
prof
#>   letter CV1bin CV2bin        CV1        CV2 free_energy
#> 1      A     79    235 -1.2196771  2.6241539   -58.22765
#> 2      B     28    242 -2.4763142  2.7966335   -55.37985
#> 3      C     70    121 -1.4414366 -0.1847996   -54.65751
#> 4      D    166    153  0.9239978  0.6036786   -54.17444
#> 5      E     30    134 -2.4270343  0.1355197   -52.74630
#> 6      F    172    249  1.0718375  2.9691131   -46.45687