feprof {metadynminer}

Calculate free energy profile for minima object (generic function for 'metadynminer' and 'metadynminer3d')

Description

'feprof' 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

feprof(minims, imax)

Arguments

minims

minima object.

imax

index of a hill from which summation stops (default the rest of hills).