Find free energy minima in the fes object

`fesminima.fes` finds free energy minima on 1D or 2D free energy surface. The surface is divided by a 1D or 2D grid and minima are found for each bin. Next the program determines whether the minimum of a bin is a local minimum of the whole free energy surface. Free energy minima are labeled constitutively by capital letters.

# S3 method for fes
fesminima(inputfes, nbins = 8)

Arguments

inputfes

fes object.

nbins

number of bins for each CV (default 8).

Value

minima object.

Examples

tfes<-fes(acealanme, imax=5000)
minima<-fesminima(tfes)
minima
#>   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