[modeller_usage] Open spline error

[Ignacio Ibarra <ibarra.ignacio AT gmail.com>]

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