feprof.minima3d: Calculate free energy profile for minima3d object

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

Calculate free energy profile for minima3d object

Description

'feprof.minima3d' calculates free energy profiles for free energy minima. It finds the global minimum at the 'imax' and calculates the evolution of free energies of a local vs. the global free energy minimum. The free energy of the global minimum is constant (zero).

Usage

## S3 method for class 'minima3d'
feprof(minims, imax = NULL)

Arguments

minims	minima3d object.
imax	index of a hill from which summation stops (default the rest of hills).

Examples

library(metadynminer3d)
tfes<-fes(acealanme3d, imax=5000)
minima<-fesminima(tfes)
prof<-feprof(minima)
prof

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