Ascalaph 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 include molecular graphics: 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, quantum optimization, and 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, and implicit water model, and quantum chemistry with aid of CP2K and PC GAMESS/Firefly: energy, molecular geometry optimization, and potential derived charges.