pytim
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add examples / testcases
Feel free to add to this list:
- [x] document
group.clustersandgroup.sides(Marcello) - [ ] add scaling of other algorithms (Marcello)
- [ ] make a more visible example (manual, notebooks, examples) on how to use a trajectory (Gyorgy)
- [ ] add example on how to use DBSCAN (examples) (Gyorgy)
- [ ] test that all examples work (Gyorgy)
- [ ] add example on how to use the extra groups for mixed interfaces (manual, examples, notebooks)
- [ ] add LAMMPS example/testcase (dcd trajectory ?; Marcello, Gyorgy)
- [ ] add NAMD example (Marcello)
- [ ] add an example (with capital letters warning) in the manual on how to load beta factors in multiple frames pdb file (Marcello)
- [ ] document and describe the MonteCarlo normalization (Marcello)
- [ ] Tutorial on Multiple interfaces (layers of CCL4 as seen from interface of water) (Gyorgy)
- [ ] Check that all observables are documented/described
- [ ] Correlation function (variable groups) expand documentation and add Tutorial (Balazs)
- [ ] Add trajectory handling (+discussion of the mechanism) in quicktour (Gyorgy)
- [ ] Add Tutorial about trajectory handling (in detail, including manual procedure) (Gyorgy )
- [ ] Check numbers in micelle tutorial (Marcello)
- [ ] Check centering (Marcello, Gyorgy)
- [x]
mdtrajintegration: add an example to the manual - [x] related to
mdtraj: add an example about how to interact with openMM - [x] replace the image in README.md with markdown