| Miscellaneous |
| Version lineage of this tool (guids ordered most recent to oldest) |
| toolshed.g2.bx.psu.edu/repos/chemteam/gmx_restraints/gmx_restraints/2022+galaxy0 (this tool) |
| toolshed.g2.bx.psu.edu/repos/chemteam/gmx_restraints/gmx_restraints/2021.3+galaxy0 |
| toolshed.g2.bx.psu.edu/repos/chemteam/gmx_restraints/gmx_restraints/2020.4+galaxy0 |
| toolshed.g2.bx.psu.edu/repos/chemteam/gmx_restraints/gmx_restraints/2020.2+galaxy0 |
| toolshed.g2.bx.psu.edu/repos/chemteam/gmx_restraints/gmx_restraints/2019.1.5 |
| toolshed.g2.bx.psu.edu/repos/chemteam/gmx_restraints/gmx_restraints/2019.1.4 |
| toolshed.g2.bx.psu.edu/repos/chemteam/gmx_restraints/gmx_restraints/2019.1.3 |
| gmx_restraints |
| Requirements (dependencies defined in the <requirements> tag set) |
| name | version | type |
| gromacs | 2022 | package |
| Additional information about this tool |
ln -s '$gro_input' ./gro_input.gro &&
ln -s '$ndx_input' ./ndx_input.ndx &&
echo '$index' | gmx genrestr -f ./gro_input.gro -n ./ndx_input.ndx -o tmp.itp -fc $fc &>> verbose.txt &&
tail -n +2 tmp.itp > posre.itp
| Functional tests |
| name | inputs | outputs | required files |
| Test-1 |
gro_input: str_ions.gro ndx_input: index.ndx fc: 500 600 700 index: 13 |
name: value |
str_ions.gro index.ndx value |