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Repository revision

Revision: 12:4da9ee404eab

Repository 'gmx_setup'

Clone this repository: hg clone https://toolshed.g2.bx.psu.edu/repos/chemteam/gmx_setup

GROMACS initial setup tool metadata

Miscellaneous

Name: GROMACS initial setup

Description: of topology and GRO structure file

Id: gmx_setup

Guid: toolshed.g2.bx.psu.edu/repos/chemteam/gmx_setup/gmx_setup/2020.2+galaxy0

Version: 2020.2+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_setup/gmx_setup/2020.4+galaxy0

toolshed.g2.bx.psu.edu/repos/chemteam/gmx_setup/gmx_setup/2020.2+galaxy0 (this tool)

toolshed.g2.bx.psu.edu/repos/chemteam/gmx_setup/gmx_setup/2019.1.5

toolshed.g2.bx.psu.edu/repos/chemteam/gmx_setup/gmx_setup/2019.1.4

toolshed.g2.bx.psu.edu/repos/chemteam/gmx_setup/gmx_setup/2019.1.3

toolshed.g2.bx.psu.edu/repos/chemteam/gmx_setup/gmx_setup/2019.1.2

toolshed.g2.bx.psu.edu/repos/chemteam/gmx_setup/gmx_setup/2019.1.1

toolshed.g2.bx.psu.edu/repos/chemteam/gmx_setup/gmx_setup/2019.1

toolshed.g2.bx.psu.edu/repos/chemteam/gmx_setup/gmx_setup/2018.2

gmx_setup

Requirements (dependencies defined in the <requirements> tag set)

Requirements:

name

version

type

gromacs

2020.2

package

Functional tests

name

inputs

outputs

required files

Test-1

water: spce
pdb_input: init.pdb
ff: oplsaa
ignore_h: False

attributes: name
attributes: name
attributes: name

init.pdb
name