| Miscellaneous |
| Version lineage of this tool (guids ordered most recent to oldest) |
| toolshed.g2.bx.psu.edu/repos/chemteam/gmx_sim/gmx_sim/2019.1.2 |
| toolshed.g2.bx.psu.edu/repos/chemteam/gmx_sim/gmx_sim/2019.1.1 (this tool) |
| 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 |
str: gro traj: trr posres|posres_bool: false gro_input: npt.gro cpt_inp|cpt_bool: yes cpt_inp|cpt_in: npt.cpt mdp|mdp_input: md.mdp top_input: topol_solv.top ensemble: npt mdp|mdpfile: custom |
attributes: name attributes: name |
npt.gro topol_solv.top npt.cpt md.mdp name |
| Test-2 |
mdp|mdpfile: default mdp|constraints: all-bonds posres|posres_bool: false mdp|rvdw: 1.0 mdp|step_length: 0.002 gro_input: npt.gro mdp|cutoffscheme: Verlet traj: trr mdp|temperature: 300 mdp|integrator: md mdp|md_steps: 500 cpt_inp|cpt_bool: yes str: both mdp|write_freq: 50 mdp|rcoulomb: 1.0 mdp|coulombtype: PME mdp|rlist: 1.0 ensemble: npt top_input: topol_solv.top cpt_inp|cpt_in: npt.cpt |
attributes: name attributes: name attributes: name |
npt.gro topol_solv.top npt.cpt name |
| Test-3 |
str: pdb posres|posres_bool: true mdp|rvdw: 1.0 posres|itp_inp: posres.itp mdp|step_length: 0.002 gro_input: em.gro mdp|cutoffscheme: Verlet traj: xtc mdp|temperature: 300 mdp|integrator: md mdp|rcoulomb: 1.0 cpt_inp|cpt_bool: no mdp|constraints: all-bonds mdp|write_freq: 50 cpt_out: true mdp|md_steps: 500 mdp|coulombtype: PME mdp|rlist: 1.0 ensemble: nvt top_input: topol_solv.top mdp|mdpfile: default |
attributes: name attributes: name attributes: name |
em.gro topol_solv.top posres.itp name |