Ascalaph Designer

Ascalaph Designer is a computer program for general purpose molecular modelling for molecular design and simulations. It provides a graphical environment for the common programs of quantum and classical molecular modelling ORCA, NWChem, Firefly, CP2K and MDynaMix . The molecular mechanics calculations cover model building, energy optimizations and molecular dynamics. Firefly (formerly named PC GAMESS)  covers a wide range of quantum chemistry methods. Ascalaph Designer is free and open-source software, released under the GNU General Public License, version 2 (GPLv2).

Key features
• Molecular model building: polymers, nanotubes, proteins, nucleic acids

• AMBER-OPLS force field family

• Geometry optimization

• Molecular dynamics

• Quantum chemistry

• Flexible SPC water model

Uses
• Nucleic acids

• Proteins

• Modeling lipid bilayers

• Polyelectrolytes

• Ionic liquids

• Thermodynamic properties of liquids

• Chemical force field development