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

In spiwokv/metadynminer: Tools to Read, Analyze and Visualize Metadynamics HILLS Files from 'Plumed'

Find free energy minima in the fes object

Description

'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.

Usage

## S3 method for class '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

spiwokv/metadynminer documentation built on Dec. 3, 2023, 5:05 a.m.