| Miscellaneous |
| Version lineage of this tool (guids ordered most recent to oldest) |
| toolshed.g2.bx.psu.edu/repos/bgruening/openduck_run_smd/openduck_run_smd/0.1.1 (this tool) |
| openduck_run_smd |
| Requirements (dependencies defined in the <requirements> tag set) |
| name | version | type |
| python | 3.7 | package |
| yank | 0.25.2 | package |
| pdbfixer | 1.6 | package |
| openforcefield | 0.6.0 | package |
| parmed | 3.2.0 | package |
| openduck | 0.1.1 | package |
| Functional tests |
| name | inputs | outputs | required files |
| Test-1 |
ia|res_sel: ASP ligand: ligand.mol chunk: protein_out_prot.pdb mdlen: 0.05 ia|chain_sel: A num: 1 start_dist: 2.5 ia|resid_sel: 156 protein: 1n2v_apo.pdb vel: 0.00001 ia|atom_sel: OD2 |
attributes: name attributes: name |
1n2v_apo.pdb protein_out_prot.pdb ligand.mol name |