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 |
toolshed.g2.bx.psu.edu/repos/chemteam/mmpbsa_mmgbsa/mmpbsa_mmgbsa/21.7+galaxy0 (this tool) |
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 | 21.7 | package |
jinja2 | 3.0.1 | package |
Additional information about this tool |
python '$mmpbsa_script' '$inputs' && PATH_TO_MMPBSA=\$(dirname `which MMPBSA.py`) && export AMBERHOME=\$(dirname \$PATH_TO_MMPBSA) && #if $input.simulation.solvatedcomplex: MMPBSA.py -O -i '$parameteroutfile' -sp '$input.simulation.solvatedcomplex' -cp '$input.simulation.complex' -rp '$input.simulation.receptor' -lp '$input.simulation.ligand' -y '$input.simulation.trajcomplex' -o '$resultoutfile' -do '$decompoutfile' #else: MMPBSA.py -O -i '$parameteroutfile' -cp '$input.simulation.complex' -rp '$input.simulation.receptor' -lp '$input.simulation.ligand' -y '$input.simulation.trajcomplex' -o '$resultoutfile' -do '$decompoutfile' #end if
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 |