Repository revision
20:7568ae18908a

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

GROMACS solvation and adding ions tool metadata
Miscellaneous
to structure and topology files
gmx_solvate
toolshed.g2.bx.psu.edu/repos/chemteam/gmx_solvate/gmx_solvate/2021.3+galaxy1
2021.3+galaxy1
None
True
Version lineage of this tool (guids ordered most recent to oldest)
toolshed.g2.bx.psu.edu/repos/chemteam/gmx_solvate/gmx_solvate/2022+galaxy0
toolshed.g2.bx.psu.edu/repos/chemteam/gmx_solvate/gmx_solvate/2021.3+galaxy1 (this tool)
toolshed.g2.bx.psu.edu/repos/chemteam/gmx_solvate/gmx_solvate/2021.3+galaxy0
toolshed.g2.bx.psu.edu/repos/chemteam/gmx_solvate/gmx_solvate/2020.4+galaxy1
toolshed.g2.bx.psu.edu/repos/chemteam/gmx_solvate/gmx_solvate/2020.4+galaxy0
toolshed.g2.bx.psu.edu/repos/chemteam/gmx_solvate/gmx_solvate/2020.2+galaxy1
toolshed.g2.bx.psu.edu/repos/chemteam/gmx_solvate/gmx_solvate/2020.2+galaxy0
toolshed.g2.bx.psu.edu/repos/chemteam/gmx_solvate/gmx_solvate/2019.1.5
toolshed.g2.bx.psu.edu/repos/chemteam/gmx_solvate/gmx_solvate/2019.1.4
toolshed.g2.bx.psu.edu/repos/chemteam/gmx_solvate/gmx_solvate/2019.1.3
toolshed.g2.bx.psu.edu/repos/chemteam/gmx_solvate/gmx_solvate/2019.1.2
toolshed.g2.bx.psu.edu/repos/chemteam/gmx_solvate/gmx_solvate/2019.1.1
toolshed.g2.bx.psu.edu/repos/chemteam/gmx_solvate/gmx_solvate/2019.1
toolshed.g2.bx.psu.edu/repos/chemteam/gmx_solvate/gmx_solvate/2018.2
gmx_solvate
Requirements (dependencies defined in the <requirements> tag set)
name version type
gromacs 2021.3 package
Functional tests
name inputs outputs required files
Test-1 gro_input: newbox.gro
top_input: topol.top
water_model: spc216
neutralise: -neutral
conc: 1
name: value
name: value
newbox.gro
topol.top
value
Test-2 gro_input: newbox.gro
top_input: topol.top
water_model: spc216
neutralise:
conc: 0
name: value
newbox.gro
topol.top
value