+
- type
- {{ task.type }}
+ type
+ {{ task.type }}
+
+
+ pbsjob
+ {{ task.pbsjob }}
+
+
- force field
- {{ task.unres_ff }}
+ force field
+ {{ task.unres_ff }}
- sequence
- {{ task.md_seq}}
+ sequence
+ {{ task.md_seq}}
- SSBOND
- {{ task.ssbond}}
+ secondary structure
+ restraints
+ {{ task.md_2d}}
+
+
+
+
+ SSBOND
+ {{ task.ssbond}}
@@ -41,200 +114,280 @@ Created {{ task.created_date }}
- algorithm
- {{ task.min_choice }}
+ algorithm
+ {{ task.min_choice }}
+
+
+ overlap
+ {{ task.min_overlap }}
- overlap
- {{ task.min_overlap }}
+ searchsc
+ {{ task.min_searchsc }}
- searchsc
- {{ task.min_searchsc }}
+ maxmin
+ {{ task.min_maxmin }}
- maxmin
- {{ task.min_maxmin }}
+ maxfun
+ {{ task.min_maxfun }}
- maxfun
- {{ task.min_maxfun }}
+ pdbout
+ {{ task.min_pdbout }}
- pdbout
- {{ task.min_pdbout }}
+ input pdb
+ {{ task.myfile1 }}
- input pdb
- {{ task.myfile1 }}
+ pdb code
+ {{ task.pdbcode }}
- unres_pdb
- {{ task.min_unres_pdb }}
+ unres_pdb
+ {{ task.min_unres_pdb }}
{% endif %}
{% if task.type == "md" %}
- starting
- {{ task.md_start}}
+ starting
+ {{ task.md_start}}
- input pdb
- {{ task.myfile1 }}
+ input pdb
+ {{ task.myfile1 }}
- seed
- {{ task.md_seed}}
+ pdb code
+ {{ task.pdbcode }}
- pdbref
- {{ task.md_pdbref}}
+ seed
+ {{ task.md_seed}}
- respa
- {{ task.md_respa}}
+ pdbref
+ {{ task.md_pdbref}}
- temperature
- {{ task.md_temp}}
+ respa
+ {{ task.md_respa}}
- nstep
- {{ task.md_nstep}}
+ temperature
+ {{ task.md_temp}}
- ntwe
- {{ task.md_ntwe}}
+ nstep
+ {{ task.md_nstep}}
- ntwx
- {{ task.md_ntwx}}
+ total steps (with restarts)
+ {{ task.md_total_steps}}
- dt
- {{ task.md_dt}}
+ ntwe
+ {{ task.md_ntwe}}
- thermostat
- {{ task.md_lang}}
+ ntwx
+ {{ task.md_ntwx}}
+
+
+ dt
+ {{ task.md_dt}}
+
+
+ thermostat
+ {{ task.md_lang}}
{% if task.md_lang == "berendsen" %}
- tau
- {{ task.md_tau}}
+ tau
+ {{ task.md_tau}}
{% else %}
- scal_fric
- {{ task.md_scal_fric}}
+ scal_fric
+ {{ task.md_scal_fric}}
{% endif %}
- mdpdb
- {{ task.md_mdpdb}}
+ mdpdb
+ {{ task.md_mdpdb}}
+
+
+ RESPA
+ {{ task.md_respa}}
+
+
{% endif %}
- {% if task.type == "remd" %}
+ {% if task.type == "remd" or task.type == "dock" %}
- nrep
- {{ task.remd_nrep}}
+ nrep
+ {{ task.remd_nrep}}
- starting
- {{ task.md_start}}
+ starting
+ {{ task.md_start}}
- input pdb
- {{ task.myfile1 }}
+ input pdb
+ {{ task.myfile1 }}
- seed
- {{ task.md_seed}}
+ pdb code
+ {{ task.pdbcode }}
+
+ {% if task.type == "dock" %}
+
+ input pdb2
+ {{ task.myfile2 }}
- pdbref
- {{ task.md_pdbref}}
+ pdb code2
+ {{ task.pdbcode2 }}
- respa
- {{ task.md_respa}}
+ dock_peptide
+ {{ task.dock_peptide }}
+
+ {% endif %}
- nstep
- {{ task.md_nstep}}
+ seed
+ {{ task.md_seed}}
- ntwe
- {{ task.md_ntwe}}
+ pdbref
+ {{ task.md_pdbref}}
+ {% if task.md_start == "pdbstart" %}
- nstex
- {{ task.remd_nstex}}
+ preminim maxfun
+ {{ task.min_maxfun }}
+ {% endif %}
- ntwx
- {{ task.md_ntwx}}
+ respa
+ {{ task.md_respa}}
+
+
+ nstep
+ {{ task.md_nstep}}
+
+
+ total steps (with restarts)
+ {{ task.md_total_steps}}
+
+
+ ntwe
+ {{ task.md_ntwe}}
+
+
+ nstex
+ {{ task.remd_nstex}}
+
+
+ ntwx
+ {{ task.md_ntwx}}
- dt
- {{ task.md_dt}}
+ dt
+ {{ task.md_dt}}
- thermostat
- {{ task.md_lang}}
+ thermostat
+ {{ task.md_lang}}
{% if task.md_lang == "berendsen" %}
- tau
- {{ task.md_tau}}
+ tau
+ {{ task.md_tau}}
{% else %}
- scal_fric
- {{ task.md_scal_fric}}
+ scal_fric
+ {{ task.md_scal_fric}}
{% endif %}
+
+
+ RESPA
+ {{ task.md_respa}}
+
- temperatures
- {{ task.remd_multi_t}}
+ temperatures
+ {{ task.remd_multi_t}}
- multiplex
- {{ task.remd_multi_m}}
+ multiplex
+ {{ task.remd_multi_m}}
- temperature for clustering
- {{ task.remd_cluter_temp}}
+ temperature for clustering
+ {{ task.remd_cluter_temp}}
-
+ {% if task.saxs_data != "" %}
+
+ wsaxs
+ {{ task.wsaxs }}
+
+
+ scal_rad (saxs)
+ {{ task.scal_rad }}
+
+
+ saxs distribution
+
+
+ {% endif %}
{% endif %}
+
+ Box X Y Z
+ {{ task.boxx}}
+ {{ task.boxy}}
+ {{ task.boxz}}
+
+
+
+