Define BAC2 input folder structure

[sjzasada]

No description provided.

[dww100]

Suggestion:

The build information should reside in:
$STORE/$project-id/models/$model-id

The simulation input/outputs in
$STORE/$project-id/sims/$model-id/

• topology: Forcefield inputs (i.e. prmtop for AMBER, top & itp for GROMACS, psf & inp for NAMD) + PDB. Contains link or yml description of build

• protocol-name: name of type of simulation run

  • protocol.yml: describes the protocol version and any user selections
  • initialization: Initial coordinates (+ constraints for NAMD?)
  • inputs - input files for simulation steps (both equilibration and production)
  • runs - output from simulations - each replica/run should have a unique ID (and yml file with details on run location etc.)

[dww100]

Need to revise thoughts now looking at datreant/other metadata based file organisations