| Miscellaneous |
| Version lineage of this tool (guids ordered most recent to oldest) |
| 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 (this tool) |
| 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 | 2019.1 | package |
| Functional tests |
| name | inputs | outputs | required files |
| Test-1 |
mdp|emtol: 1000.0 mdp|rlist: 1.0 mdp|integrator: steep mdp|cutoffscheme: Verlet mdp|coulombtype: PME mdp|emstep: 0.01 gro_input: solv_ions.gro mdp|rcoulomb: 1.0 mdp|mdpfile: default mdp|md_steps: 50000 top_input: topol_solv.top |
attributes: name |
solv_ions.gro topol_solv.top name |
| Test-2 |
mdp|mdp_input: minim.mdp top_input: topol_solv.top gro_input: solv_ions.gro mdp|mdpfile: custom |
attributes: name |
solv_ions.gro topol_solv.top minim.mdp name |