fes.hillsfile3d {metadynminer3d} | R Documentation |
Calculate 3D free energy surface by Bias Sum algorithm
Description
'fes.hillsfile3d' sums up hills using fast Bias Sum algorithm.
Usage
## S3 method for class '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
tfes<-fes(acealanme3d, imax=5000)
[Package metadynminer3d version 0.0.2 Index]