oneminimum.fes3d: Creates one ad hoc 3D free energy minimum for a fes object

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

Creates one ad hoc 3D free energy minimum for a fes object

Description

'oneminimum.fes3d' creates an ad hoc 3D free energy minimum on free energy surface. This can be used to calculate 3D free energy surface evolution at arbitrary point of free energy surface.

Usage

## S3 method for class 'fes3d'
oneminimum(inputfes, cv1, cv2, cv3)

Arguments

inputfes	fes3d object.
cv1	the value of collective variable 1.
cv2	the value of collective variable 2.
cv3	the value of collective variable 3.

Value

minima object.

Examples

tfes<-fes(acealanme3d, imax=1000)
minima<-fesminima(tfes)
minima<-minima+oneminimum(tfes, cv1=0, cv2=0, cv3=0)
minima

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