Repository revision
4:879662481176

Repository 'mmpbsa_mmgbsa'
hg clone https://toolshed.g2.bx.psu.edu/repos/chemteam/mmpbsa_mmgbsa

MMPBSA/MMGBSA tool metadata
Miscellaneous
tool for estimating ligand binding affinities
mmpbsa_mmgbsa
toolshed.g2.bx.psu.edu/repos/chemteam/mmpbsa_mmgbsa/mmpbsa_mmgbsa/20.15+galaxy0
20.15+galaxy0
None
True
Version lineage of this tool (guids ordered most recent to oldest)
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 (this tool)
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 20.15 package
jinja2 2.11.2 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