metadynminer3d (version 0.0.2)

oneminimum.fes3d: 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 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

# NOT RUN {
tfes<-fes(acealanme3d, imax=1000)
minima<-fesminima(tfes)
minima<-minima+oneminimum(tfes, cv1=0, cv2=0, cv3=0)
minima
# }