After some trial and error, I got that a valid parameters set is the following:
low -> 0.05 high -> 4.95 delta -> 0.1 len(values) -> 50
The equations that I thought reading from the error log were not the real interpretation of what it meant to be. Now I got it right.
Thanks anyway.
Regards, Ignacio
"_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"
On Fri, Mar 22, 2013 at 5:54 PM, Ignacio Ibarra ibarra.ignacio@gmail.comwrote:
> My mistake, > > Low is defined as "0.05", and not as "0.5" > > Regards, > Ignacio > > > On Fri, Mar 22, 2013 at 5:45 PM, Ignacio Ibarra ibarra.ignacio@gmail.comwrote: > >> 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 >> > >