UserGuide
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MDAnalysis
Writing out AtomGroups
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:
- [x] I am aware that I can write AtomGroups out in varying formats
- [x] I am aware of selection exporters that can write selections for other programs
- [ ] I understand how to write multiple selections
- [x] I understand how to write out a single frame
- [x] I understand how to write out a trajectory
These are also FAQs...
An examples gallery of notebooks, or collection of code snippets / nifty command-line tools, might be a more organised way to handle usage questions. This frees up the FAQ for more general concerns such as "Why is MDAnalysis structured the way it is?" and "how can I contribute to MDAnalysis?" and "why do we conda install mdanalysis lower case but import MDAnalysis mixed case?" What do you think?
All yes – I only mentioned the FAQ as an initial (re)source for questions and answers. Also, when in the FAQ it means that typical >= 1 person had the problem.
On Sep 9, 2019, at 7:59 AM, Lily Wang [email protected] wrote:
These are also FAQs...
An examples gallery of notebooks, or collection of code snippets / nifty command-line tools, might be a more organised way to handle usage questions. This frees up the FAQ for more general concerns such as "Why is MDAnalysis structured the way it is?" and "how can I contribute to MDAnalysis?" and "why do we conda install mdanalysis lower case but import MDAnalysis mixed case?" What do you think?
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