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

In metadynminer3d: Tools to Read, Analyze and Visualize Metadynamics 3D HILLS Files from 'Plumed'

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 class '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

metadynminer3d documentation built on April 14, 2022, 5:08 p.m.