fespoint.hillsfile3d {metadynminer3d} | R Documentation |
‘fespoint' calculates free energy at given point in the CV space ’coord'. Hills are summed from 'imin' to 'imax'. Printed output can be suppressed by setting 'verb' to TRUE.
## S3 method for class 'hillsfile3d'
fespoint(hills, coord = NULL, imin = 1,
imax = NULL, verb = T)
hills |
hillsfile3d object. |
coord |
coordinates of the point in the CV space. |
imin |
index of a hill from which calculation of difference starts (default 1). |
imax |
index of a hill from which summation stops (default the rest of hills). |
verb |
if TRUE, the output is verbose (default TRUE). |
fespoint(acealanme3d, c(0,0,0), imax=5000)