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This project contains

Analysis of Lipid14 simulations

  • order14.py: Calculates the deuterium order parameter of the lipids (works without CNT).

Analysis of Lipid14 simulations with a CNT

  • order14distance.py: Calculates the order parameter as a function of the annular shell around the CNT axis.
  • order14distance-manyCNTs: same as above, but adds a category for lipids shared between two CNTs.
  • cntmotion.py: Calculates the COM motion and the tilting angle of a CNT (works with any lipids).
  • rdf14.py: Calculates the radial distribution of a given atom type aroud the CNT axis.

Required geometry functions

  • geometry.py

Requirements:

  • Python 2.7
  • Python packages: sys, argparse, numpy, scipy, MDAnalysis

Literature