| Miscellaneous |
| Version lineage of this tool (guids ordered most recent to oldest) |
| toolshed.g2.bx.psu.edu/repos/chemteam/mmpbsa_mmgbsa/mmpbsa_mmgbsa/21.10+galaxy0 (this tool) |
| toolshed.g2.bx.psu.edu/repos/chemteam/mmpbsa_mmgbsa/mmpbsa_mmgbsa/21.7+galaxy0 |
| toolshed.g2.bx.psu.edu/repos/chemteam/mmpbsa_mmgbsa/mmpbsa_mmgbsa/21.3+galaxy0 |
| toolshed.g2.bx.psu.edu/repos/chemteam/mmpbsa_mmgbsa/mmpbsa_mmgbsa/21.0+galaxy0 |
| toolshed.g2.bx.psu.edu/repos/chemteam/mmpbsa_mmgbsa/mmpbsa_mmgbsa/20.15+galaxy0 |
| toolshed.g2.bx.psu.edu/repos/chemteam/mmpbsa_mmgbsa/mmpbsa_mmgbsa/19.11.1 |
| toolshed.g2.bx.psu.edu/repos/chemteam/mmpbsa_mmgbsa/mmpbsa_mmgbsa/19.11 |
| mmpbsa_mmgbsa |
| Requirements (dependencies defined in the <requirements> tag set) |
| name | version | type |
| ambertools | 21.10 | package |
| jinja2 | 3.0.1 | package |
| Functional tests |
| name | inputs | outputs | required files |
| Test-1 |
input|simulation|ligand: ligand.prmtop input|simulation|receptor: receptor.prmtop input|simulation|complex: complex.prmtop input|simulation|trajcomplex: 1err_desolvated_mini.nc allparams|entropy: False allparams|keep_files: True calcdetails|gb_pb_calc|igb: 2 calcdetails|gb_pb_calc|saltcon: 0.100 calcdetails|gb_pb_calc|calctype: gb calcdetails|decomposition|decomposition: no |
name: value |
ligand.prmtop receptor.prmtop complex.prmtop 1err_desolvated_mini.nc value |
| Test-2 |
input|simulation|ligand: ligand.prmtop input|simulation|receptor: receptor.prmtop input|simulation|complex: complex.prmtop input|simulation|trajcomplex: 1err_desolvated_mini.nc allparams|startframe: 1 allparams|endframe: 1 allparams|entropy: False calcdetails|gb_pb_calc|istrng: 0.100 calcdetails|gb_pb_calc|calctype: pb calcdetails|decomposition|decomposition: yes |
name: value name: value |
ligand.prmtop receptor.prmtop complex.prmtop 1err_desolvated_mini.nc value |