Workflow: mug_refinement.cwl
Fetched 2024-05-20 19:12:26 GMT
Verified with cwltool version 3.1.20221201130942
- Selected
- |
- Default Values
- Nested Workflows
- Tools
- 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 |
|---|---|---|---|
| pdb_structure | File |
Steps
| ID | Runs | Label | Doc |
|---|---|---|---|
| solvate |
solvate.cwl
(CommandLineTool)
|
||
| add_ions |
genion.cwl
(CommandLineTool)
|
||
| minimization |
mdrun.cwl
(CommandLineTool)
|
||
| npt_dynamics |
mdrun.cwl
(CommandLineTool)
|
||
| nvt_dynamics |
mdrun.cwl
(CommandLineTool)
|
||
| equilibration |
mdrun.cwl
(CommandLineTool)
|
||
| create_topology |
pdb2gmx.cwl
(CommandLineTool)
|
||
| ions_preprocess |
grompp.cwl
(CommandLineTool)
|
||
| create_water_box |
editconf.cwl
(CommandLineTool)
|
||
| replace_atom_names |
replace.cwl
(CommandLineTool)
|
||
| extract_last_snapshot |
extract.cwl
(CommandLineTool)
|
||
| minimization_preprocess |
grompp.cwl
(CommandLineTool)
|
||
| npt_dynamics_preprocess |
grompp.cwl
(CommandLineTool)
|
||
| nvt_dynamics_preprocess |
grompp.cwl
(CommandLineTool)
|
||
| equilibration_preprocess |
grompp.cwl
(CommandLineTool)
|
Outputs
| ID | Type | Label | Doc |
|---|---|---|---|
| refined_structure | File |
Permalink:
https://w3id.org/cwl/view/git/e973958e012e38f99b0c8ed2b798c5e5a7f72b22/cwl/mug_refinement.cwl
