| Miscellaneous |
| Version lineage of this tool (guids ordered most recent to oldest) |
| toolshed.g2.bx.psu.edu/repos/chemteam/parmconv/parmconv/21.10+galaxy0 |
| toolshed.g2.bx.psu.edu/repos/chemteam/parmconv/parmconv/21.7+galaxy0 (this tool) |
| toolshed.g2.bx.psu.edu/repos/chemteam/parmconv/parmconv/21.3+galaxy0 |
| toolshed.g2.bx.psu.edu/repos/chemteam/parmconv/parmconv/21.0+galaxy0 |
| toolshed.g2.bx.psu.edu/repos/chemteam/parmconv/parmconv/20.15+galaxy1 |
| toolshed.g2.bx.psu.edu/repos/chemteam/parmconv/parmconv/20.15+galaxy0 |
| toolshed.g2.bx.psu.edu/repos/chemteam/parmconv/parmconv/19.11 |
| parmconv |
| Requirements (dependencies defined in the <requirements> tag set) |
| name | version | type |
| ambertools | 21.7 | package |
| parmed | 3.4.1 | package |
| gromacs | 2021.1 | package |
| jinja2 | 3.0.1 | package |
| Functional tests |
| name | inputs | outputs | required files |
| Test-1 |
param_inputs|top_in: complex.prmtop param_inputs|fmt: AMBER stripmask_ligand: !:RAL stripmask_receptor: :NA,CL,SOL,WAT,RAL stripmask_complex: :NA,CL,SOL,WAT |
name: value name: value name: value |
complex.prmtop value |
| Test-2 |
param_inputs|top_in: topol_solv.top param_inputs|str_in: solv_ions.gro param_inputs|fmt: GROMACS stripmask_ligand: !:CL stripmask_receptor: :NA,CL,SOL,WAT stripmask_solvatedcomplex: :1-500@O&!(:WAT|:LYS,ARG) |
name: value name: value name: value |
topol_solv.top solv_ions.gro value |
| Test-3 |
param_inputs|top_in: topol_solv.top param_inputs|str_in: solv_ions.gro param_inputs|modbehaviour|removedihe: True param_inputs|modbehaviour|removebox: True param_inputs|fmt: GROMACS stripmask_ligand: !:CL stripmask_receptor: :NA,CL,SOL,WAT stripmask_solvatedcomplex: :1-500@O&!(:WAT|:LYS,ARG) |
name: value name: value name: value |
topol_solv.top solv_ions.gro value |