Repository revision
18:ed736e6eee39

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

GROMACS initial setup tool metadata
Miscellaneous
GROMACS initial setup
of topology and GRO structure file
gmx_setup
toolshed.g2.bx.psu.edu/repos/chemteam/gmx_setup/gmx_setup/2021.3+galaxy0
2021.3+galaxy0
None
True
Version lineage of this tool (guids ordered most recent to oldest)
toolshed.g2.bx.psu.edu/repos/chemteam/gmx_setup/gmx_setup/2022+galaxy0
toolshed.g2.bx.psu.edu/repos/chemteam/gmx_setup/gmx_setup/2021.3+galaxy0 (this tool)
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
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)
name version type
gromacs 2021.3 package
Functional tests
name inputs outputs required files
Test-1 pdb_input: init.pdb
water: spce
ff: oplsaa
ignore_h: False
 name: value
name: value
name: value
 init.pdb
value