oneminimum.fes3d {metadynminer3d} | R Documentation |
'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.
## S3 method for class 'fes3d'
oneminimum(inputfes, cv1, cv2, cv3)
inputfes |
fes3d object. |
cv1 |
the value of collective variable 1. |
cv2 |
the value of collective variable 2. |
cv3 |
the value of collective variable 3. |
minima object.
tfes<-fes(acealanme3d, imax=1000)
minima<-fesminima(tfes)
minima<-minima+oneminimum(tfes, cv1=0, cv2=0, cv3=0)
minima