Open
Description
Story: As a user, I want to write out select representative frames to a PDB file, so that I can mimic an ensemble of NMR structures.
Story: As a GROMACS user, I want to define groups in a GROMACS index file, so that I can use them in further GROMACS analysis.
Acceptance criteria:
- I am aware that I can write AtomGroups out in varying formats
- I am aware of selection exporters that can write selections for other programs
- I understand how to write multiple selections
- I understand how to write out a single frame
- I understand how to write out a trajectory