A Julia package to analyse molecular dynamics trajectories.
tjjarvinen / mdtrajanalyse.jl Goto Github PK
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mdtrajanalyse.jl's Issues
XYZ file readin failure
Some xyz files fail to read properly.
This issue needs further investigations and mostlikely rewrite of xyz-file reader!
Add periodic cell functionality
Periodic cell is now workin on constrant cell type.
Add support variable cell size for:
- Readers
- Distance calculations
- RDF-calcuiation
Angle and dihedral calculations need to understand periodicity
At the moment angle and dihedral angle calculations don't understand periodicity.
This is mostlikely not a problem, as these are not calculated over large distances.
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