Ascalaph Designer

Molecular models and dynamic simulations

Ascalaph Molecular Designer

 

Ascalaph Designer is a general-purpose program for molecular dynamic simulations. Under a single graphical environment are represented as their own implementation of molecular dynamics as well as the methods of classical and quantum mechanics of popular programs.

Features:

    Multiple windows
    Two cameras per model
    CPK, Wire frame, Stick, Ball and Stick and CPK Wire frame styles
     
  • Molecular model building
      • Crystal builder
      Chain Builder
      Drawing by mouse
      Molecular geometry editing
      Preliminary optimization (Ad hoc)
      Quantum optimization
      Nanotubes examples
      Clashes removing
       
  • Molecular geometry optimization with conjugate gradient methods
      •  
  • Molecular dynamics
      • Multiple time step integration
      Fourth order integration
      Supercomputer calculations with aid of MDynaMix
      Flexible SPC water model
      Implicit water model
       
  • Quantum chemistry with aid of NWChem, CP2K and PC GAMESS/Firefly
      • Energy
      Molecular geometry optimization
      Potential Derived Charges
       

    Molecular geometry editor Draw molecule
    Drawing protein structure Nanotechnology - Nanotube

     

    Documentation

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