ReleaseNotes064

Oliver Beckstein edited this page Sep 26, 2015 · 3 revisions

Changes

  • release 0.6.4
  • GRO writer added
  • fixed XTC writer (Issue 38)
  • convert box representations (Issue 37)
  • primitive PDB parser added (slightly faster and ignores correctness of resids, atomnames etc but reads CRYST1 into unitcell)
  • Universe gained the permissive flag to switch on the primitive PDB parser/reader
  • Simple 'chained reader' which enables a Universe to transparently read a list of trajectory files (Issue 39).
  • Additional methods for AtomGroup: numberOfResidues(), resids(), resnames()
  • analysis
    • new bilayer analysis script for membrane composition on a per-leaflet basis (examples/membrane-composition.py)
    • renamed examples/leaflet.py to membrane-leaflets.py

Authors

orbeckst, danny.parton

Project Information

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GNU GPL v2 code license
Labels: python, molecular dynamics, analysis, DCD, CHARMM, LAMMPS, NAMD, Gromacs, computer simulation, atoms, coordinates, trajectory, XTC, Library, object-oriented
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