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

Description Usage Arguments Value Examples

View source: R/minimaandpaths.R

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

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## 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

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

metadynminer documentation built on Aug. 20, 2019, 5:24 p.m.