| Miscellaneous |
| Version lineage of this tool (guids ordered most recent to oldest) |
| 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 (this tool) |
| 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 | 19.11 | package |
| jinja2 | 2.11.1 | package |
| Functional tests |
| name | inputs | outputs | required files |
| Test-1 |
calcdetails|gbcalc|calctype: yes allparams|entropy: False input|simulation|complex: complex.prmtop calcdetails|decomposition|decomposition: no input|simulation|trajcomplex: 1err_desolvated_mini.nc calcdetails|gbcalc|igb: 2 input|simulation|receptor: receptor.prmtop calcdetails|gbcalc|saltcon: 0.100 input|simulation|ligand: ligand.prmtop |
attributes: name |
ligand.prmtop receptor.prmtop complex.prmtop 1err_desolvated_mini.nc name |
| Test-2 |
allparams|endframe: 1 calcdetails|gbcalc|calctype: yes allparams|entropy: False calcdetails|pbcalc|istrng: 0.100 input|simulation|complex: complex.prmtop calcdetails|decomposition|decomposition: yes input|simulation|trajcomplex: 1err_desolvated_mini.nc calcdetails|gbcalc|igb: 2 input|simulation|receptor: receptor.prmtop calcdetails|gbcalc|saltcon: 0.100 allparams|startframe: 1 input|simulation|ligand: ligand.prmtop calcdetails|pbcalc|calctype: yes |
attributes: name attributes: name |
ligand.prmtop receptor.prmtop complex.prmtop 1err_desolvated_mini.nc name |