+
Movie
+
-
+{% if task.md_mdpdb %}
+
+ Trajectory NGL viewer
+
+
+
+
+
+1 frame
+
+
+
+
+
+
+
+{% endif %}
+
+
+ Radius of gyration based
+ on Cα coordinates
+
+
+
+
{% if task.md_pdbref %}
- RMSD
- ![]()
C
α RMSD
+
+
+
+ fraction of native
+ side-chain concacts
+
+
{% endif %}
+
+ {% if task.md_start == "pdbstart" %}
+
+ fluctuations
+
+
+
+
+ fluctuations putty on
+ starting structure NGL viewer
+
+
+
+
+
+ {% endif %}
+
+
+
{% endif %}
- {% if task.type == "remd" %}
+ {% if task.type == "remd" or task.type == "dock" %}
- Energy histogram
- ![]()
Energy histogram
+
- Energy vs. temperature
- ![]()
Energy vs. temperature
+
- Cv vs. temperature
- ![]()
Cv vs. temperature
+
@@ -323,84 +583,703 @@ Created {{ task.created_date }}
{% if task.md_pdbref %}
- Average RMSD vs. temperature
- ![]()
Average C
α RMSD vs. temperature
+
- potential energy vs. RMSD
- ![]()
potential energy vs.
+ C
α RMSD
+
+
+ Cα RMSD vs. step*replica
+ colored by bath temperature
+
+
+
{% endif %}
- exchanges (walk in T)
- ![]()
exchanges (walk in T)
+
-
+
+ {% if task.saxs_data != "" %}
- model1 after conversion
- to allatom with PULCHRA and SCWRL
-
+
P(r) of input SAXS data and
+ calculated for 5 models and the input pdb
+
+
+ {% endif %}
+
+
+
+
+
+
+ select model
+
+
+
+
+
+
+
+
- model2 after conversion
- to allatom with PULCHRA and SCWRL
-
+
model1
+ {% if not task.damino %}
+ after conversion to allatom
+ {% endif %}
+ {{ task.remd_model1|linebreaks }}
+ NGL viewer
+
+
+
+
+
+ {% if task.md_pdbref %}
+
+ {% endif %}
+
+
Download
+
+
+
+
+
+
- model3 after conversion
- to allatom with PULCHRA and SCWRL
-
+
model2
+ {% if not task.damino %}
+ after conversion to allatom
+ {% endif %}
+ {{ task.remd_model2|linebreaks }}
+ NGL viewer
+
+
+
+
+
+ {% if task.md_pdbref %}
+
+ {% endif %}
+
+
Download
+
+
+
+
+
+
+
- model4 after conversion
- to allatom with PULCHRA and SCWRL
-
+
model3
+ {% if not task.damino %}
+ after conversion to allatom
+ {% endif %}
+ {{ task.remd_model3|linebreaks }}
+ NGL viewer
+
+
+
+
+
+ {% if task.md_pdbref %}
+
+ {% endif %}
+
+
Download
+
+
+
+
+
+
- model5 after conversion
- to allatom with PULCHRA and SCWRL
-
+
model4
+ {% if not task.damino %}
+ after conversion to allatom
+ {% endif %}
+ {{ task.remd_model4|linebreaks }}
+ NGL viewer
+
+
+
+
+
+ {% if task.md_pdbref %}
+
+ {% endif %}
+
+
Download
+
+
+
+
+
+
+
+ model5
+ {% if not task.damino %}
+ after conversion to allatom
+ {% endif %}
+ {{ task.remd_model5|linebreaks }}
+ NGL viewer
+
+
-
+
+
+ {% if task.md_pdbref %}
+
+ {% endif %}
+
+
Download
+
+
+
{% 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 %}