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 }}
pdb code
{{ task.pdbcode }}
unres_pdb
{{ task.min_unres_pdb }}
{% endif %}
{% if task.type == "md" %}
starting
{{ task.md_start}}
input pdb
{{ task.myfile1 }}
pdb code
{{ task.pdbcode }}
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 }}
pdb code
{{ task.pdbcode }}
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}}