| Miscellaneous |
| Version lineage of this tool (guids ordered most recent to oldest) |
| toolshed.g2.bx.psu.edu/repos/chemteam/gmx_npt/gmx_npt/2019.1 |
| toolshed.g2.bx.psu.edu/repos/chemteam/gmx_npt/gmx_npt/2018.2 (this tool) |
| gmx_npt |
| Requirements (dependencies defined in the <requirements> tag set) |
| name | version | type |
| gromacs | 2018.2 | package |
| Functional tests |
| name | inputs | outputs | required files |
| Test-1 |
mdp|constraints: all-bonds cpt_input: nvt.cpt mdp|temperature: 300 mdp|step_length: 0.002 gro_input: nvt.gro mdp|cutoffscheme: Verlet traj: xtc mdp|rvdw: 1.0 mdp|integrator: md mdp|md_steps: 500 mdp|mdpfile: default str: both mdp|write_freq: 50 mdp|rcoulomb: 1.0 mdp|coulombtype: PME mdp|rlist: 1.0 itp_input: posres.itp top_input: topol_solv.top |
attributes: name attributes: name attributes: name attributes: name |
nvt.gro topol_solv.top nvt.cpt posres.itp name |
| Test-2 |
mdp|constraints: all-bonds cpt_input: nvt.cpt mdp|temperature: 300 mdp|step_length: 0.002 gro_input: nvt.gro mdp|cutoffscheme: Verlet traj: xtc mdp|rvdw: 1.0 mdp|integrator: md mdp|md_steps: 500 mdp|mdpfile: default str: pdb mdp|write_freq: 50 mdp|rcoulomb: 1.0 mdp|coulombtype: PME mdp|rlist: 1.0 itp_input: posres.itp top_input: topol_solv.top |
attributes: name attributes: name attributes: name |
nvt.gro topol_solv.top nvt.cpt posres.itp name |
| Test-3 |
mdp|constraints: all-bonds cpt_input: nvt.cpt mdp|temperature: 300 mdp|step_length: 0.002 gro_input: nvt.gro mdp|cutoffscheme: Verlet traj: trr mdp|rvdw: 1.0 mdp|integrator: md mdp|md_steps: 500 mdp|mdpfile: default str: none mdp|write_freq: 50 mdp|rcoulomb: 1.0 mdp|coulombtype: PME mdp|rlist: 1.0 itp_input: posres.itp top_input: topol_solv.top |
attributes: name attributes: name |
nvt.gro topol_solv.top nvt.cpt posres.itp name |
| Test-4 |
cpt_input: nvt.cpt traj: none gro_input: nvt.gro mdp|mdpfile: custom str: gro mdp|mdp_input: npt.mdp top_input: topol_solv.top itp_input: posres.itp |
attributes: name attributes: name |
nvt.gro topol_solv.top nvt.cpt posres.itp npt.mdp name |