Workflow: md_launch.cwl
Fetched 2023-01-11 11:00:57 GMT
Verified with cwltool version 3.1.20221201130942
- Selected
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- Default Values
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- Inputs/Outputs
This workflow is Open Source and may be reused according to the terms of:
Apache License 2.0
Note that the tools invoked by the workflow may have separate licenses.
Inputs
| ID | Type | Title | Doc |
|---|---|---|---|
| step1_pdb_files | File[] | ||
| step5_genion_config | String | ||
| step2_editconf_config | String | ||
| step8_make_ndx_config | String | ||
| step14_mdrun_md_config | String | ||
| step13_grompp_md_config | String | ||
| step6_grompp_min_config | String | ||
| step9_grompp_nvt_config | String | ||
| step11_grompp_npt_config | String | ||
| step4_grompp_genion_config | String |
Steps
| ID | Runs | Label | Doc |
|---|---|---|---|
| launch_workflow |
md_list.cwl
(Workflow)
|
Example of setting up a simulation system |
CWL version of the md_list.cwl workflow for HPC. |
Outputs
| ID | Type | Label | Doc |
|---|---|---|---|
| top_dir | Directory[] | Simulation Data |
Assorted data files output by the workflow |
Permalink:
https://w3id.org/cwl/view/git/95111f381617c8e63794eca42d06f10ed2605f4f/md_launch.cwl
