fes: Calculate free energy surface by Bias Sum algorithm (generic...

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

Calculate free energy surface by Bias Sum algorithm (generic function for 'metadynminer' and 'metadynminer3d')

Description

'fes' sums up hills using fast Bias Sum algorithm.

Usage

fes(hills, imin, imax, xlim, ylim, zlim, npoints)

Arguments

hills	hillsfile object.
imin	index of a hill from which summation starts (default 1).
imax	index of a hill from which summation stops (default the rest of hills).
xlim	numeric vector of length 2, giving the CV1 coordinates range.
ylim	numeric vector of length 2, giving the CV2 coordinates range.
zlim	numeric vector of length 2, giving the CV3 coordinates range.
npoints	resolution of the free energy surface in number of points.

Value

fes object.

metadynminer documentation built on April 14, 2022, 5:06 p.m.