ReleaseNotes051

Tyler Reddy edited this page May 5, 2015 · 2 revisions

CHANGELOG

  • 0.5.1 release
  • primitive PDB writer (only works if coordinates were read from a pdb)
  • B-factor property (detailed implementation subject to change)
  • periodic flag for PointSelection
  • new correl series: orientation vector for 3-site molecules (to calculate the water dipole moment of SPC or TIP3P)
  • FIXED: Issue 4 (distance.distance_array() bug) (see doc string)
  • updated LICENSE file UIUC Open Source License

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