| Miscellaneous |
| Version lineage of this tool (guids ordered most recent to oldest) |
| toolshed.g2.bx.psu.edu/repos/chemteam/gmx_sim/gmx_sim/2019.1.5.1 |
| toolshed.g2.bx.psu.edu/repos/chemteam/gmx_sim/gmx_sim/2019.1.4.1 (this tool) |
| toolshed.g2.bx.psu.edu/repos/chemteam/gmx_sim/gmx_sim/2019.1.4 |
| toolshed.g2.bx.psu.edu/repos/chemteam/gmx_sim/gmx_sim/2019.1.3 |
| toolshed.g2.bx.psu.edu/repos/chemteam/gmx_sim/gmx_sim/2019.1.2 |
| toolshed.g2.bx.psu.edu/repos/chemteam/gmx_sim/gmx_sim/2019.1.1 |
| gmx_sim |
| Requirements (dependencies defined in the <requirements> tag set) |
| name | version | type |
| gromacs | 2019.1 | package |
| Functional tests |
| name | inputs | outputs | required files |
| Test-1 |
sets|mdp|mdpfile: custom outps|tpr_out: true outps|traj: trr sets|mdp|mdp_input: md.mdp gro_input: npt.gro inps|cpt_in: npt.cpt outps|str: gro top_input: topol_solv.top sets|ensemble: npt |
attributes: name attributes: name attributes: name |
npt.gro topol_solv.top npt.cpt md.mdp name |
| Test-2 |
sets|mdp|write_freq: 50 sets|mdp|md_steps: 500 sets|mdp|mdpfile: default sets|mdp|integrator: md sets|mdp|rcoulomb: 1.0 sets|mdp|cutoffscheme: Verlet outps|str: both outps|traj: trr sets|mdp|temperature: 300 sets|mdp|rvdw: 1.0 gro_input: npt.gro sets|mdp|step_length: 0.002 sets|mdp|constraints: all-bonds inps|cpt_in: npt.cpt sets|mdp|coulombtype: PME top_input: topol_solv.top sets|ensemble: npt sets|mdp|rlist: 1.0 |
attributes: name attributes: name attributes: name |
npt.gro topol_solv.top npt.cpt name |
| Test-3 |
sets|mdp|write_freq: 50 sets|mdp|md_steps: 500 sets|mdp|mdpfile: default sets|mdp|integrator: md sets|mdp|rcoulomb: 1.0 sets|mdp|cutoffscheme: Verlet outps|str: both outps|traj: trr sets|mdp|temperature: 300 sets|mdp|rvdw: 1.0 inps|ndx_in: index.ndx gro_input: npt.gro sets|mdp|step_length: 0.002 sets|mdp|constraints: all-bonds inps|cpt_in: npt.cpt sets|mdp|coulombtype: PME top_input: topol_solv.top sets|ensemble: npt sets|mdp|rlist: 1.0 |
attributes: name attributes: name attributes: name |
npt.gro topol_solv.top npt.cpt index.ndx name |
| Test-4 |
sets|mdp|write_freq: 50 sets|mdp|md_steps: 500 sets|mdp|mdpfile: default sets|mdp|integrator: md inps|itp_in: posres.itp sets|mdp|cutoffscheme: Verlet outps|str: pdb outps|traj: xtc sets|mdp|temperature: 300 sets|mdp|rvdw: 1.0 sets|mdp|rcoulomb: 1.0 gro_input: em.gro sets|mdp|step_length: 0.002 sets|mdp|constraints: all-bonds sets|mdp|coulombtype: PME top_input: topol_solv.top outps|cpt_out: true sets|ensemble: nvt sets|mdp|rlist: 1.0 |
attributes: name attributes: name attributes: name |
em.gro topol_solv.top posres.itp name |