fespoint.hillsfile3d {metadynminer3d}

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 class '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

fespoint(acealanme3d, c(0,0,0), imax=5000)