| Miscellaneous |
| Version lineage of this tool (guids ordered most recent to oldest) |
| toolshed.g2.bx.psu.edu/repos/chemteam/gmx_em/gmx_em/2022+galaxy0 |
| toolshed.g2.bx.psu.edu/repos/chemteam/gmx_em/gmx_em/2021.3+galaxy1 (this tool) |
| toolshed.g2.bx.psu.edu/repos/chemteam/gmx_em/gmx_em/2021.3+galaxy0 |
| toolshed.g2.bx.psu.edu/repos/chemteam/gmx_em/gmx_em/2020.4+galaxy0 |
| toolshed.g2.bx.psu.edu/repos/chemteam/gmx_em/gmx_em/2020.2+galaxy0 |
| toolshed.g2.bx.psu.edu/repos/chemteam/gmx_em/gmx_em/2019.1.5 |
| toolshed.g2.bx.psu.edu/repos/chemteam/gmx_em/gmx_em/2019.1.4 |
| toolshed.g2.bx.psu.edu/repos/chemteam/gmx_em/gmx_em/2019.1.3 |
| toolshed.g2.bx.psu.edu/repos/chemteam/gmx_em/gmx_em/2019.1.2 |
| toolshed.g2.bx.psu.edu/repos/chemteam/gmx_em/gmx_em/2019.1.1 |
| toolshed.g2.bx.psu.edu/repos/chemteam/gmx_em/gmx_em/2019.1 |
| toolshed.g2.bx.psu.edu/repos/chemteam/gmx_em/gmx_em/2018.2 |
| gmx_em |
| Requirements (dependencies defined in the <requirements> tag set) |
| name | version | type |
| gromacs | 2021.3 | package |
| Functional tests |
| name | inputs | outputs | required files |
| Test-1 |
gro_input: str_ions.gro top_input: topol_md.top mdp|integrator: steep mdp|cutoffscheme: Verlet mdp|coulombtype: PME mdp|rcoulomb: 1.0 mdp|rlist: 1.0 mdp|md_steps: 50000 mdp|emtol: 1000.0 mdp|emstep: 0.01 mdp|mdpfile: default |
name: value name: value |
str_ions.gro topol_md.top value |
| Test-2 |
gro_input: str_ions.gro top_input: topol_md.top mdp|mdp_input: minim.mdp mdp|mdpfile: custom |
name: value name: value |
str_ions.gro topol_md.top minim.mdp value |