fespoint {metadynminer}

Calculate free energy at given point in the CV space (generic function for 'metadynminer' and 'metadynminer3d')

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

fespoint(hills, coord, imin, imax, verb)

Arguments

hills

hillsfile 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).