done ?
-
+ -
-
done ?
+
{% if task.done %}
+ {% if task.type == "md" or task.type == "remd" or task.type == "dock" %}
+
+ {% endif %}
{% else %}
+ {% if task.running > 0 %}
+
+ {{ task.running }}%
+ {% if task.running == 100 %}
+ postprocessing
+ {% endif %}
+ {% else %}
+ {% endif %}
{% endif %}
+
+
Results
Directory
-
+ -
-
-
+
+ -
+
+
+ -
+
+ -
+
{% endif %}
-
-
{% if task.type == "md" %}
-
-
![]()
Temperature histogram
+ 
-
-
![]()
Potential energy
+ 
-
-
Directory
+
{{ task.jobdirname }}
+ {% if task.done %}
+
+
+ Download as zip
+ {% endif %}
@@ -226,57 +398,77 @@ Created {{ task.created_date }}
{% if task.type == "min" %}
Etot
- {{ task.etot }}
+ Etot
+ {{ task.etot }}
UNRES model NGL viewer
+
+
+ Structure overlap NGL viewer
+
+
+
+
+
+
+ Results
- {{ task.results_text|linebreaks }}
+ Results
+ {{ task.results_text|linebreaks }}
Temperature histogram
- Potential energy
- Movie
-
+ -
+
+ -
+
+
+{% endif %}
+
+ -
+
+
+
+
{% if task.md_pdbref %}
-
-
![]()
Cα RMSD
+ 
+
+ -
+
+
+
+ {% endif %}
+
+ {% if task.md_start == "pdbstart" %}
+ -
+
+
+
+ -
+
+
{% endif %}
+
+
+
{% endif %}
- {% if task.type == "remd" %}
+ {% if task.type == "remd" or task.type == "dock" %}
-
-
![]()
Energy histogram
+ 
-
-
![]()
Energy vs. temperature
+ 
-
-
![]()
Cv vs. temperature
+ 
@@ -323,94 +584,548 @@ Created {{ task.created_date }}
{% if task.md_pdbref %}
-
-
![]()
Average Cα RMSD vs. temperature
+ 
-
-
![]()
potential energy vs.
+ Cα RMSD
+ 
+ -
+
+
+
{% endif %}
-
-
![]()
exchanges (walk in T)
+ 
-
- -
-
- -
-
- -
-
+
+ {% if task.saxs_data != "" %}
-
-
+ {% endif %}
+
+ -
+
+
+ {% for iii in "12345" %}
+
+ {% with istr=forloop.counter|stringformat:"s" %}
+ {% with MODELi="MODEL"|add:istr|add:".pdb" %}
+ {% with viewporti="viewport_M"|add:istr %}
+ {% with toggleRefi="toggleRefM"|add:istr %}
+ {% with toggleSidechainsi="toggleSidechainsM"|add:istr %}
+
+
-
-
Movie
+
-
+{% if task.md_mdpdb %}
+ Trajectory NGL viewer
+
+
+
+1 frame
+
+
+
+
+
+ Radius of gyration based
+ on Cα coordinates
+ RMSD
- fraction of native
+ side-chain concacts
+ fluctuations
+ fluctuations putty on
+ starting structure NGL viewer
+
+
+ Energy histogram
- Energy vs. temperature
- Cv vs. temperature
- Average RMSD vs. temperature
- potential energy vs. RMSD
- Cα RMSD vs. step*replica
+ colored by bath temperature
+ exchanges (walk in T)
- model1 after conversion
- to allatom with PULCHRA and SCWRL
- {{ task.remd_model1|linebreaks }}
-
-
-
- 
-
-
- model2 after conversion
- to allatom with PULCHRA and SCWRL
- {{ task.remd_model2|linebreaks }}
-
-
-
- 
-
-
- model3 after conversion
- to allatom with PULCHRA and SCWRL
- {{ task.remd_model3|linebreaks }}
-
-
-
- 
-
-
- model4 after conversion
- to allatom with PULCHRA and SCWRL
- {{ task.remd_model4|linebreaks }}
-
-
-
- 
-
+
- P(r) of input SAXS data and
+ calculated for 5 models and the input pdb
+
+
+
+
+ select model
+
+
+
+
+ model5 after conversion
- to allatom with PULCHRA and SCWRL
- {{ task.remd_model5|linebreaks }}
+
- -
+
+
+ {% endwith %}
+ {% endwith %}
+ {% endwith %}
+ {% endwith %}
+ {% endwith %}
+ {% endfor %}
-
{% endif %}
{% endif %}
+
+
+
+
+
+
+{% if task.type == "remd" or task.type == "dock" %}
+
+{% endif %}
+
+{% if not task.done %}
+
+{% endif %}
+
+{% if task.type == "min" %}
+
+{% endif %}
+
+{% if task.type == "md" and task.md_start == "pdbstart" %}
+
+{% endif %}
+
+{% if task.type == "md" and task.md_mdpdb %}
+
+{% endif %}
+
+
{% endblock %}
model {{ iii }}
+ {% if not task.damino %}
+ after conversion to allatom
+ {% endif %}
+ {{ remd_models|index:forloop.counter|linebreaks }}
+ NGL viewer
+
-
- 
-
+
-
+ {% if task.md_pdbref %}
+
+ {% endif %}
+
+ Download
+
+