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npt_amber.wic
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steps:
sander_mdrun:
in:
input_mdin_path: !ii npt.mdin
# input_crd_path: !* min.rst
# output_traj_path: !ii amb.crd
out:
- output_log_path: !& amb_npt.log
# - output_rst_path: !& amb.rst
process_mdout:
in:
input_log_path: !* amb_npt.log
config: !ii
terms: [DENSITY]
output_dat_path: !ii density.dat
cwl_subinterpreter:
in:
#cachedir_path: /absolute/path/to/cachedir/ (automatically filled in by wic)
file_pattern: !ii '*amb_npt.log'
cwl_tool: !ii process_mdout
max_times: !ii '20'
config: !ii
in:
input_log_path: amb_npt.log
config: !ii
terms: [DENSITY]
output_dat_path: density.dat
wic:
graphviz:
label: Constant\nPressure
steps:
(1, sander_mdrun):
wic:
graphviz:
label: 'Molecular\nDynamics'
(2, process_mdout):
wic:
graphviz:
label: 'Analyze & Plot\nDensity\nTimeseries'
(3, cwl_subinterpreter):
wic:
graphviz:
label: 'Real-time\nAnalysis'
style: invis # Make this node invisible