-
done ?
{% if task.done %}
{% else %}
{% if task.running > 0 %}
{{ task.running }}%
{% else %}
{% endif %}
{% endif %}
-
type
{{ task.type }}
-
force field
{{ task.unres_ff }}
-
sequence
{{ task.md_seq}}
-
SSBOND
{{ task.ssbond}}
{% if task.type == "min" %}
-
algorithm
{{ task.min_choice }}
-
overlap
{{ task.min_overlap }}
-
searchsc
{{ task.min_searchsc }}
-
maxmin
{{ task.min_maxmin }}
-
maxfun
{{ task.min_maxfun }}
-
pdbout
{{ task.min_pdbout }}
-
input pdb
{{ task.myfile1 }}
-
unres_pdb
{{ task.min_unres_pdb }}
{% endif %}
{% if task.type == "md" %}
-
starting
{{ task.md_start}}
-
input pdb
{{ task.myfile1 }}
-
seed
{{ task.md_seed}}
-
pdbref
{{ task.md_pdbref}}
-
respa
{{ task.md_respa}}
-
temperature
{{ task.md_temp}}
-
nstep
{{ task.md_nstep}}
-
ntwe
{{ task.md_ntwe}}
-
ntwx
{{ task.md_ntwx}}
-
dt
{{ task.md_dt}}
-
thermostat
{{ task.md_lang}}
{% if task.md_lang == "berendsen" %}
-
tau
{{ task.md_tau}}
{% else %}
-
scal_fric
{{ task.md_scal_fric}}
{% endif %}
-
mdpdb
{{ task.md_mdpdb}}
{% endif %}
{% if task.type == "remd" %}
-
nrep
{{ task.remd_nrep}}
-
starting
{{ task.md_start}}
-
input pdb
{{ task.myfile1 }}
-
seed
{{ task.md_seed}}
-
pdbref
{{ task.md_pdbref}}
-
respa
{{ task.md_respa}}
-
nstep
{{ task.md_nstep}}
-
ntwe
{{ task.md_ntwe}}
-
nstex
{{ task.remd_nstex}}
-
ntwx
{{ task.md_ntwx}}
-
dt
{{ task.md_dt}}
-
thermostat
{{ task.md_lang}}
{% if task.md_lang == "berendsen" %}
-
tau
{{ task.md_tau}}
{% else %}
-
scal_fric
{{ task.md_scal_fric}}
{% endif %}
-
temperatures
{{ task.remd_multi_t}}
-
multiplex
{{ task.remd_multi_m}}
-
temperature for clustering
{{ task.remd_cluter_temp}}
{% endif %}
-
Box X Y Z
{{ task.boxx}}
{{ task.boxy}}
{{ task.boxz}}
Results
-
Directory
{% if task.done %}
{% if task.type == "min" %}
-
Etot
{{ task.etot }}
-
UNRES model
-
Structure overlap
{% endif %}
-
Results
{{ task.results_text|linebreaks }}
{% if task.type == "md" %}
-
Temperature histogram
-
Potential energy
-
Movie
-
Radius of gyration based
on Cα coordinates
{% if task.md_pdbref %}
-
RMSD
-
fraction of native
side-chain concacts
{% endif %}
{% if task.md_start == "pdbstart" %}
-
fluctuations
-
fluctuations putty on
starting structure
{% endif %}
{% endif %}
{% if task.type == "remd" %}
-
Energy histogram
-
Energy vs. temperature
-
Cv vs. temperature
{% if task.md_pdbref %}
-
Average RMSD vs. temperature
-
potential energy vs. RMSD
-
RMSD vs. step*replica
colored by bath temperature
{% endif %}
-
exchanges (walk in T)
-
model1 after conversion
to allatom
{{ task.remd_model1|linebreaks }}
-
model2 after conversion
to allatom
{{ task.remd_model2|linebreaks }}
-
model3 after conversion
to allatom
{{ task.remd_model3|linebreaks }}
-
model4 after conversion
to allatom
{{ task.remd_model4|linebreaks }}
-
model5 after conversion
to allatom
{{ task.remd_model5|linebreaks }}
{% endif %}
{% endif %}
{% endblock %}