| Miscellaneous |
| Version lineage of this tool (guids ordered most recent to oldest) |
| toolshed.g2.bx.psu.edu/repos/chemteam/gmx_fep/gmx_fep/2019.1 (this tool) |
| gmx_fep |
| Requirements (dependencies defined in the <requirements> tag set) |
| name | version | type |
| gromacs | 2019.1 | package |
| Functional tests |
| name | inputs | outputs | required files |
| Test-1 |
path|lambda: 2 temperature: 300.0 nvtstep: 50 path|fep: 0.00 0.50 1.00 input_fep: perform mdstep: 100 minstep: 10 pressure: 1.0 nptstep: 50 constraints|cons: no dt: 0.001 seed: 19880924 topin: morph.top groin: morph.gro |
attributes: name |
morph.gro morph.top name |
| Test-2 |
nvtstep: 500000 path|lambda: 40 temperature: 300.0 constraints|lincs_order: 4 input_fep: generate mdstep: 1000000 minstep: 10000 pressure: 1.0 constraints|lincs_iter: 1 nptstep: 500000 constraints|cons: yes dt: 0.002 seed: 123546 topin: morph.top groin: morph.gro constraints|cons_type: h-bonds |
attributes: name |
morph.gro morph.top name |