Comments (1)
Here's how MDTraj computes asphericity: https://github.com/mdtraj/mdtraj/blob/1.9.9/mdtraj/geometry/shape.py#L100-L102
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Related Issues (20)
- Update/Audit docs HOT 5
- NETCDF4 Error HOT 10
- Set up better versioning scheme HOT 1
- Add netCDF4 as an upstream dependency
- Deleting an atom does not update bond list in topology HOT 1
- Getting code coverage up and running HOT 1
- MDTraj can write some PDB files that it cannot read HOT 5
- Python 3.8 Backward Compatibility due to `ast.unparse` HOT 3
- Updating unit cell information in dcd file HOT 1
- six module removed but still referenced, breaking mdinspect HOT 2
- How to Adjust the Energy Threshold in kabsch_sander Function? HOT 1
- mdtraj fails to load pdb correctly, the number of atoms is wrong HOT 8
- Error converting amber .nc to gromacs .xtc HOT 3
- Issue with mdtraj.kabsch_sander Returning Zero Energies for DNA Hydrogen Bonds
- mdtraj hydrogen bond analysis
- Notebook examples failing in documentation HOT 3
- make_molecules_whole fails when bonds are not well ordered HOT 7
- Release 1.10.1 HOT 2
- No obvious link to GitHub from the documentation HOT 3
- Preserve bond orders when writing out/reading in HDF5 trajectory files
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