Find free energy minima in the fes3d object

`fesminima.fes3d` finds free energy minima on 3D free energy surface. The surface is divided by a 3D 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 fes3d
fesminima(inputfes, nbins = 8)

Arguments

inputfes

fes3d object.

nbins

number of bins for each CV (default 8).

Value

minima object.

Examples

tfes<-fes(acealanme3d, imax=5000)
minima<-fesminima(tfes)
minima
#>   letter CV1bin CV2bin CV3bin        CV1         CV2       CV3 free_energy
#> 1      A     20     60     64 -1.2466638  2.74266025  3.141593   -50.47667
#> 2      B      6     60     64 -2.6429272  2.74266025  3.141593   -49.67866
#> 3      C     19     31      1 -1.3463969 -0.14959965 -3.141593   -47.93663
#> 4      D     42     38      1  0.9474645  0.54853205 -3.141593   -46.90384
#> 5      E      7     37     64 -2.5431941  0.44879895  3.141593   -45.14893
#> 6      F      7     32      1 -2.5431941 -0.04986655 -3.141593   -45.02690
#> 7      G     43     63      1  1.0471976  3.04185955 -3.141593   -38.78232