Ascalaph Designer

Ascalaph Designer is a general-purpose program designed for molecular dynamic simulations. The designer represents its own implementation of molecular dynamics as well as the methods of classical and quantum mechanics of popular programs.

Some of the features that Ascalaph Designer has includes molecular graphics, molecular model building, molecular dynamics, molecular geometry optimization, quantum chemistry, multiple time-step integration, fourth order integration, supercomputer calculations with aid of MDynaMix, Flexible SPC water models, and implicit water models.

The molecular modeling software performs quantum mechanics calculations for initial molecular model development, molecular mechanics and dynamics simulations in the gas or in condensed phase. The software also includes bio-molecular simulations with Abalone. Abalone is designed for macromolecular simulations such as proteins and DNA. It supports explicit and implicit solvent models. Abalone is primarily focused on the modeling of molecular dynamics of biopolymers.