Calculate 3D free energy surface by Bias Sum algorithm — fes.hillsfile3d • metadynminer3d

`fes.hillsfile3d` sums up hills using fast Bias Sum algorithm.

# S3 method for hillsfile3d
fes(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 1, giving the CV2 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.

fes object.

tfes<-fes(acealanme3d, imax=5000)