fes2.hillsfile3d: Calculate 3D free energy surface by conventional algorithm

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

Calculate 3D free energy surface by conventional algorithm

Description

'fes2.hills3d' sums up hills using slow conventional algorithm. It can be used as a reference or when hill widths are variable.

Usage

## S3 method for class 'hillsfile3d'
fes2(hills, imin = 1, imax = NULL, xlim = NULL,
  ylim = NULL, zlim = NULL, npoints = NULL)

Arguments

hills	hillsfile3d 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.

Examples

tfes<-fes2(acealanme3d, imax=100)

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