+ {% if task.type == "md" or task.type == "remd" %}
+
+ {% endif %}
{% else %}
{% if task.running > 0 %}
sequence
- {{ task.md_seq}}
+ {{ task.md_seq}}
+ secondary structure
+ restraints
+ {{ task.md_2d}}
+
+
+
+
SSBOND
{{ task.ssbond}}
@@ -158,6 +177,10 @@ Created {{ task.created_date }}
{{ task.md_nstep}}
+ total steps (with restarts)
+ {{ task.md_total_steps}}
+
+
ntwe
{{ task.md_ntwe}}
@@ -229,6 +252,12 @@ Created {{ task.created_date }}
pdbref
{{ task.md_pdbref}}
+ {% if task.md_start == "pdbstart" %}
+
+ preminim maxfun
+ {{ task.min_maxfun }}
+
+ {% endif %}
respa
{{ task.md_respa}}
@@ -238,6 +267,10 @@ Created {{ task.created_date }}
{{ task.md_nstep}}
+ total steps (with restarts)
+ {{ task.md_total_steps}}
+
+
ntwe
{{ task.md_ntwe}}
@@ -291,7 +324,6 @@ Created {{ task.created_date }}
temperature for clustering
{{ task.remd_cluter_temp}}
-
{% if task.saxs_data != "" %}
wsaxs
@@ -338,7 +370,7 @@ Created {{ task.created_date }}
Etot
{{ task.etot }}
-
+
+
+ UNRES model NGL viewer
+
+
+
+
+
+ Structure overlap NGL viewer
+
+
+
+
+
+
+
+
+
{% endif %}
@@ -385,7 +436,8 @@ Created {{ task.created_date }}
Movie
-
+
+{% if task.md_mdpdb %}
+
+ Trajectory NGL viewer
+
+
+
+
+
+1 frame
+
+
+
+
+
+
+
+{% endif %}
Radius of gyration based
@@ -406,7 +477,7 @@ Created {{ task.created_date }}
{% if task.md_pdbref %}
- RMSD
+ Cα RMSD
@@ -429,7 +500,7 @@ Created {{ task.created_date }}
src="/myfiles/download-file/{{task.jobdirname}}/fluct_plot.png"
width="500">
-
+
+
+ fluctuations putty on
+ starting structure NGL viewer
+
+
+
+
{% endif %}
@@ -473,21 +553,22 @@ Created {{ task.created_date }}
{% if task.md_pdbref %}
- Average RMSD vs. temperature
+ Average Cα RMSD vs. temperature
- potential energy vs. RMSD
+ potential energy vs.
+ Cα RMSD
- RMSD vs. step*replica
+
Cα RMSD vs. step*replica
colored by bath temperature
+
{% if task.saxs_data != "" %}
P(r) of input SAXS data and
- calculated for 5 models
+ calculated for 5 models and the input pdb
{% endif %}
-
@@ -527,7 +608,7 @@ Created {{ task.created_date }}
-
+
+
+ model1
+ {% if not task.damino %}
+ after conversion to allatom
+ {% endif %}
+ {{ task.remd_model1|linebreaks }}
+ NGL viewer
+
+
+
+
+ {% if task.md_pdbref %}
+
+ {% endif %}
+
+
Download
+
+
+
-
+
+
+ model2
+ {% if not task.damino %}
+ after conversion to allatom
+ {% endif %}
+ {{ task.remd_model2|linebreaks }}
+ NGL viewer
+
+
+
+
+ {% if task.md_pdbref %}
+
+ {% endif %}
+
+
Download
+
+
+
+
-
+
+
+ model3
+ {% if not task.damino %}
+ after conversion to allatom
+ {% endif %}
+ {{ task.remd_model3|linebreaks }}
+ NGL viewer
+
+
+
+
+ {% if task.md_pdbref %}
+
+ {% endif %}
+
+
Download
+
+
+
-
+
+
+ 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 %}
@@ -606,22 +798,145 @@ Created {{ task.created_date }}
Regular user cannot use this link.
{% endif %}
-
+
+
+{% if task.type == "remd" %}
+{% 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 %}