I am running phenix.refine using the graphical interface. Under "global refinement paramerters..." I am selecting "DEN". The problem is that Python crashes all the time, always at the same point (see portion of the log output below). Is it a known bug? Is DEN incompatible with some of the options in refinement? My resolution is 2.9A by the way.<div>
<br></div><div>Thank you for your inputs.</div><div><br></div><div>Mario Sanches</div><div><br></div><div>___________________________</div><div>Log output final portion:<br><div><br></div><div>
<p class="p1">tardy dynamics:</p>
<p class="p1"> number of bodies: 3678</p>
<p class="p1"> number of degrees of freedom: 3713</p>
<p class="p1"> number of atoms * 3: 38220</p>
<p class="p1"> ratio: 0.097 = 1/10.29</p>
<p class="p1"> temperature degrees of freedom: cartesian (38220)</p>
<p class="p1"> kinetic energy sensitivity to generalized velocities:</p>
<p class="p1"> n: 3713</p>
<p class="p1"> min: 3.61771e-06</p>
<p class="p1"> max: 0.0300001</p>
<p class="p1"> mean: 0.00410663</p>
<p class="p1"> time step: 0.00100 pico seconds</p>
<p class="p1"> velocity scaling: True</p>
<p class="p1"> suppressing allowed origin shifts: False</p>
<p class="p1"> new target temperature: 2500.00 K</p>
<p class="p1"> step= 1 temperature= 2500.0 rmsd=0.0446 r_work=0.3010 r_free=0.3214</p><div><div><br></div>-- <br>Mario Sanches<br>Postdoctoral Researcher<br>Samuel Lunenfeld Research Institute<br>Mount Sinai Hospital<br>
600 University Ave<br>Toronto - Ontario<br>Canada<br>M5G 1X5<br><a href="http://ca.linkedin.com/in/mariosanches" target="_blank">http://ca.linkedin.com/in/mariosanches</a><br>
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