metadynminer3d (version 0.0.2)

fes.hillsfile3d: Calculate 3D free energy surface by Bias Sum algorithm

Description

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

Usage

# 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.

Value

fes object.

Examples

# NOT RUN {
tfes<-fes(acealanme3d, imax=5000)
# }