After some trial and error, I got that a valid parameters set is the following:<div><br></div><div>low -&gt; 0.05</div><div>high -&gt; 4.95</div><div>delta -&gt; 0.1<br>len(values) -&gt; 50</div><div><br></div><div>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.</div>
<div><br></div><div>Thanks anyway.</div><div><br></div><div>Regards,</div><div>Ignacio</div><div><br></div><div><div>&quot;_modeller.ModellerError: mod_res_688E&gt; Incorrect range for open cubic spline     2085,</div><div>
              dimension        1: xlow (       0.0500) should be less than</div><div>              xhigh (       5.0500), and the range should be equal to the</div><div>              delta (       0.1200) times the modality (      50) minus 1&quot;</div>
</div><div><br></div><div><div class="gmail_quote">On Fri, Mar 22, 2013 at 5:54 PM, Ignacio Ibarra <span dir="ltr">&lt;<a href="mailto:ibarra.ignacio@gmail.com" target="_blank">ibarra.ignacio@gmail.com</a>&gt;</span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">My mistake,<div><br></div><div>Low is defined as &quot;0.05&quot;, and not as &quot;0.5&quot;</div><div><br></div><div>
Regards,</div><div>Ignacio<div><div class="h5"><br><br><div class="gmail_quote">On Fri, Mar 22, 2013 at 5:45 PM, Ignacio Ibarra <span dir="ltr">&lt;<a href="mailto:ibarra.ignacio@gmail.com" target="_blank">ibarra.ignacio@gmail.com</a>&gt;</span> wrote:<br>

<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div>Hello,</div><div><br></div><div>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:</div>


<div><br></div><div>&quot;_modeller.ModellerError: mod_res_688E&gt; Incorrect range for open cubic spline     2085,</div><div>              dimension        1: xlow (       0.0500) should be less than</div><div>              xhigh (       5.0500), and the range should be equal to the</div>


<div>              delta (       0.1200) times the modality (      50) minus 1&quot;</div><div><br></div><div>the code line that generates this error is the following:</div><div><br></div><div><div>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))</div>


</div><div><br></div><div>low = 0.5</div><div>high = 5.05</div><div>len(values) = 50</div><div><br></div><div>I guess that range was calculated internally as xhigh - xmin (5). Given that delta*modality - 1 = 5, I can&#39;t guess if the message is an error or not.</div>


<div><br></div><div>Thanks for any advice</div><div><br></div><div>Regards,</div><div>Ignacio Ibarra</div>
</blockquote></div><br></div></div></div>
</blockquote></div><br></div>