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 >