OpenEye Permeability Floes Documentation

This floe package contains floes to set up, simulate, and analyze trajectories of small, drug-like molecules passively permeating a neat 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine (POPC) membrane bilayer.

Contents:

• Tutorials
  • A Small Molecule Membrane Permeability Calculation
• OpenEye Permeability Floes - Documentation
  • Permeability - Analyze Permeability Simulation
  • Permeability - Calculate Auxiliary Coordinates (Optional)
  • Permeability - Continue Permeability Simulation (Optional)
  • Permeability - Run Permeability Simulation
• permeability.cubes - Cube Documentation
  • Analysis Cubes
  • Report Cubes
  • Simulation Cubes
• Release Notes
  • v0.1.6 July 2024
  • v0.1.5 September 2023
  • v0.1.4 July 2023
  • v0.1.3 December 2022
  • v0.1.2 September 2022
  • v0.1.1 July 2022
  • v0.1.0 April 2022

• Index