Galaxy |

GROMACS solvation and adding ions tool metadata

Miscellaneous

Name: GROMACS solvation and adding ions

Description: to structure and topology files

Id: gmx_solvate

Guid: toolshed.g2.bx.psu.edu/repos/chemteam/gmx_solvate/gmx_solvate/2022+galaxy0

Version: 2022+galaxy0

Version command string: None

Display in tool panel: 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 (this tool)

toolshed.g2.bx.psu.edu/repos/chemteam/gmx_solvate/gmx_solvate/2021.3+galaxy1

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)

Requirements:

name

version

type

gromacs

2022

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