Miscellaneous |
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 |
Additional information about this tool |
ln -s '$pdb_input' ./pdb_input.pdb && gmx pdb2gmx -f ./pdb_input.pdb -o processed.gro -p topol.top -i posres.itp -water $water -ff $ff -${ignore_h}ignh -merge all &>> verbose.txt
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 |