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gorder v0.6.0

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@Ladme Ladme released this 23 Mar 14:09
· 2 commits to main since this release
v0.6.0
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Version 0.6 of gorder: United-atom order parameters, Python API, and more.

Changes in version 0.6

  • United-atom order parameters: gorder is now able to calculate order parameters in united-atom systems. See the manual for more information.
  • Python API: gorder is now available as a Python package. See the manual for more information.
  • Trajectory concatenation: You can now provide multiple trajectory files which will be all joined into one trajectory and analyzed. In case there are duplicate frames at trajectory boundaries, gorder will analyze only one of the duplicate frames. This feature is currently only supported for XTC and TRR files. See the manual for more information.
  • Manual membrane normals: Membrane normals can be now assigned manually for each lipid molecule in each trajectory frame. See the manual for more information.
  • Optimizations: Local leaflet classification method and dynamic local membrane normal calculation are now much faster, especially for very large systems, through using cell lists. Warning: The changes may cause small differences in the calculated order parameters compared to version 0.5, especially for very short trajectories. These differences should be on the order of 0.0001 arb. u. or lower.
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