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

In metadynminer3d: Tools to Read, Analyze and Visualize Metadynamics 3D HILLS Files from 'Plumed'

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)

metadynminer3d documentation built on April 14, 2022, 5:08 p.m.