metadynminer3d (version 0.0.2)

fespoint.hillsfile3d: Calculate free energy at given point in the CV space

Description

`fespoint` calculates free energy at given point in the CV space 'coord'. Hills are summed from 'imin' to `imax`. Printed output can be suppressed by setting 'verb' to TRUE.

Usage

# S3 method for hillsfile3d
fespoint(hills, coord = NULL, imin = 1,
  imax = NULL, verb = T)

Arguments

hills

hillsfile3d object.

coord

coordinates of the point in the CV space.

imin

index of a hill from which calculation of difference starts (default 1).

imax

index of a hill from which summation stops (default the rest of hills).

verb

if TRUE, the output is verbose (default TRUE).

Examples

# NOT RUN {
fespoint(acealanme3d, c(0,0,0), imax=5000)
# }