metadynminer3d (version 0.0.2)

fesminima.fes3d: Find free energy minima in the fes3d object

Description

`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.

Usage

# 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

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