fes2.hillsfile {metadynminer}

Calculate free energy surface by conventional algorithm

Description

'fes2.hillsfile' 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 'hillsfile'
fes2(hills, imin = 1, imax = NULL, xlim = NULL,
  ylim = NULL, zlim = NULL, npoints = 256)

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.

Examples

tfes<-fes2(acealanme, imax=1000)