| Miscellaneous |
| Version lineage of this tool (guids ordered most recent to oldest) |
| toolshed.g2.bx.psu.edu/repos/chemteam/gmx_rg/gmx_rg/2022+galaxy0 (this tool) |
| toolshed.g2.bx.psu.edu/repos/chemteam/gmx_rg/gmx_rg/2021.3+galaxy0 |
| gmx_rg |
| Requirements (dependencies defined in the <requirements> tag set) |
| name | version | type |
| gromacs | 2022 | package |
| Additional information about this tool |
ln -s '$traj_input' ./traj_input.${traj_input.ext} &&
ln -s '$structure_input' ./structure_input.${structure_input.ext} &&
ln -s '$ndx_input' ./ndx_input.ndx &&
echo '$index' | gmx gyrate -f './traj_input.${traj_input.ext}' -s './structure_input.${structure_input.ext}' -n './ndx_input.ndx' -o rg.xvg
>> verbose.txt 2>&1
#if $fmt == 'tabular':
&&
grep '@\|#' rg.xvg &&
grep -v '@\|#' rg.xvg | sed 's/[[:space:]]*//' | sed 's/ /\t/g' > rg.tabular
#end if
| Functional tests |
| name | inputs | outputs | required files |
| Test-1 |
traj_input: npt.xtc structure_input: npt.tpr ndx_input: index.ndx index: 1 fmt: xvg |
name: value |
npt.xtc npt.tpr index.ndx value |