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