molecularEditor - ProkopHapala/SimpleSimulationEngine GitHub Wiki

goals

  • rigid body optimization of layers and molecular crystals
  • python interface
  • some simple GUI (?)
  • additionl interactions (first only radial, later bending and torsion)
  • spline based interactions ( instead of LJ ) ... using R^2 instead of R for speed ?
  • Acceleration using grid or hashmap

phase of dedeveloment

  • integrate /home/prokop/Dropbox/MyDevSW/ctypes/molOptRigidElecSurfAccel to SimpleSimulationEngine
  • test application on nanocrystal
  • make it .so library and integrate with python using Ctypes

other:

========= Implementation & Dev consideration