oneminimum.fes {metadynminer} | R Documentation |
Creates one ad hoc free energy minimum for a fes object
Description
'oneminimum.fes' creates an ad hoc free energy minimum on free energy surface. This can be used to calculate free energy surface evolution at arbitrary point of free energy surface.
Usage
## S3 method for class 'fes'
oneminimum(inputfes, cv1, cv2, cv3)
Arguments
inputfes |
fes 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(acealanme1d)
minima<-fesminima(tfes)
minima<-minima+oneminimum(tfes, cv1=0, cv2=0)
minima
[Package metadynminer version 0.1.7 Index]