Hello,
When I am defining a distance restraint between heavy atoms through an open
spline restraint (open=True) and using restraints.add(), MODELLER writes to
console the following message:
"_modeller.ModellerError: mod_res_688E> Incorrect range for open cubic
spline 2085,
dimension 1: xlow ( 0.0500) should be less than
xhigh ( 5.0500), and the range should be equal to the
delta ( 0.1200) times the modality ( 50) minus 1"
the code line that generates this error is the following:
rsr.add(forms.spline(physical.lennard_jones, features.distance(*atoms),
open=True, low=first_step, high=last_step, delta=0.12, lowderiv=0,
highderiv=0, values=values, use_array=True))
low = 0.5
high = 5.05
len(values) = 50
I guess that range was calculated internally as xhigh - xmin (5). Given
that delta*modality - 1 = 5, I can't guess if the message is an error or
not.
Thanks for any advice
Regards,
Ignacio Ibarra