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ReleaseNotes063
Oliver Beckstein edited this page Apr 5, 2015
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- 0.6.3 release
- minimum requirement is
python 2.4python 2.5 (using with_statement in the analysis module and we have not tested on 2.3 in a while) - requires Biopython (www.biopython.org)
- analysis modules (MDAnalysis.analysis):
- lipid bilayer leaflet detection
- native contact analysis ("q1-q2")
- rms-fitting based on sequence alignment
- write selections for other codes from AtomGroups (VMD, pymol, CHARMM, Gromacs ndx)
- gro reader (Issue 31)
- better API for loading a topology and a coordinate file in Universe()
- trajectory reader: DCDReader can reverse trajectory with negative step increment; XTC/TRRReader can do simple (forward) slices by doing (slow!) sequential iteration
- deprecated principleAxes() and introduced principalAxes() with less confusing return values (Issue 33).
- fixed wrong unitcell dimensions for XTC/TRR (Issue 34)
- added basic XYZ reader with compression support (Issue 35)
- PDB reader guesses masses (unknown elements are set to 0)
orbeckst, denniej0, danny.parton, philipwfowler