feprof.minima3d {metadynminer3d} | R Documentation |
'feprof.minima3d' calculates free energy profiles for free energy minima. It finds the global minimum at the 'imax' and calculates the evolution of free energies of a local vs. the global free energy minimum. The free energy of the global minimum is constant (zero).
## S3 method for class 'minima3d'
feprof(minims, imax = NULL)
minims |
minima3d object. |
imax |
index of a hill from which summation stops (default the rest of hills). |
library(metadynminer3d)
tfes<-fes(acealanme3d, imax=5000)
minima<-fesminima(tfes)
prof<-feprof(minima)
prof