<div class="col-xs-10"> type </div>
<div class="col-xs-10">{{ task.type }}</div>
</li>
+
+ <li class="list-group-item task-item">
+ <div class="col-xs-10"> force field </div>
+ <div class="col-xs-10">{{ task.unres_ff }}</div>
+ </li>
<li class="list-group-item task-item">
<div class="col-xs-10"> sequence </div>
<div class="col-xs-10"> thermostat </div>
<div class="col-xs-10">{{ task.md_lang}}</div>
</li>
+
+ {% if task.md_lang == "berendsen" %}
+
<li class="list-group-item task-item">
<div class="col-xs-10"> tau </div>
<div class="col-xs-10">{{ task.md_tau}}</div>
</li>
+
+ {% else %}
+
<li class="list-group-item task-item">
<div class="col-xs-10"> scal_fric </div>
<div class="col-xs-10">{{ task.md_scal_fric}}</div>
- </li>
+ </li>
+
+ {% endif %}
+
<li class="list-group-item task-item">
<div class="col-xs-10"> mdpdb </div>
<div class="col-xs-10">{{ task.md_mdpdb}}</div>
<div class="col-xs-10"> thermostat </div>
<div class="col-xs-10">{{ task.md_lang}}</div>
</li>
+
+ {% if task.md_lang == "berendsen" %}
+
<li class="list-group-item task-item">
<div class="col-xs-10"> tau </div>
<div class="col-xs-10">{{ task.md_tau}}</div>
</li>
+
+ {% else %}
+
<li class="list-group-item task-item">
<div class="col-xs-10"> scal_fric </div>
<div class="col-xs-10">{{ task.md_scal_fric}}</div>
- </li>
+ </li>
+
+ {% endif %}
+
<li class="list-group-item task-item">
<div class="col-xs-10"> temperatures </div>
<div class="col-xs-10">{{ task.remd_multi_t}}</div>
<div class="col-xs-10"> multiplex </div>
<div class="col-xs-10">{{ task.remd_multi_m}}</div>
</li>
+ <li class="list-group-item task-item">
+ <div class="col-xs-10"> temperature for clustering</div>
+ <div class="col-xs-10">{{ task.remd_cluter_temp}}</div>
+ </li>
+
{% endif %}
</div>
</li>
+
+ <li class="list-group-item task-item">
+ <div class="col-xs-10"> Radius of gyration based
+ on C<sup>α</sup> coordinates </div>
+ <div class="col-xs-10"> <img
+ src="/myfiles/download-file/{{task.jobdirname}}/md_gyr.png"
+ width="500"> </div>
+ </li>
+
{% if task.md_pdbref %}
width="500"> </div>
</li>
+ <li class="list-group-item task-item">
+ <div class="col-xs-10"> RMSD vs. step*replica
+ colored by bath temperature</div>
+ <div class="col-xs-10"> <img
+ src="/myfiles/download-file/{{task.jobdirname}}/remd_step_rms.png"
+ width="500"> </div>
+ </li>
+
{% endif %}
<li class="list-group-item task-item">
<div class="col-xs-10"> model1 after conversion
- to allatom with PULCHRA and SCWRL</div>
+ to allatom
+ {{ task.remd_model1|linebreaks }}
+ </div>
<div class="col-xs-10">
<a
href="/myfiles/download-file/{{task.jobdirname}}/MODEL1.pdb">
</li>
<li class="list-group-item task-item">
<div class="col-xs-10"> model2 after conversion
- to allatom with PULCHRA and SCWRL</div>
+ to allatom
+ {{ task.remd_model2|linebreaks }}
+ </div>
<div class="col-xs-10">
<a
href="/myfiles/download-file/{{task.jobdirname}}/MODEL2.pdb">
</li>
<li class="list-group-item task-item">
<div class="col-xs-10"> model3 after conversion
- to allatom with PULCHRA and SCWRL</div>
+ to allatom
+ {{ task.remd_model3|linebreaks }}
+ </div>
<div class="col-xs-10">
<a
href="/myfiles/download-file/{{task.jobdirname}}/MODEL3.pdb">
</li>
<li class="list-group-item task-item">
<div class="col-xs-10"> model4 after conversion
- to allatom with PULCHRA and SCWRL</div>
+ to allatom
+ {{ task.remd_model4|linebreaks }}
+ </div>
<div class="col-xs-10">
<a
href="/myfiles/download-file/{{task.jobdirname}}/MODEL4.pdb">
</li>
<li class="list-group-item task-item">
<div class="col-xs-10"> model5 after conversion
- to allatom with PULCHRA and SCWRL</div>
+ to allatom
+ {{ task.remd_model5|linebreaks }}
+ </div>
<div class="col-xs-10">
<a
href="/myfiles/download-file/{{task.jobdirname}}/MODEL5.pdb">