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Ascalaph Designer
From Wikipedia, the free encyclopedia
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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[1] .[2] The molecular mechanics calculations cover model building, energy optimizations and molecular dynamics. Firefly (formerly named PC GAMESS)[3][4][5] 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).[6]
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Key features
- Molecular model building: polymers, nanotubes, proteins, nucleic acids
- AMBER-OPLS force field family
- Geometry optimization
- Molecular dynamics
- Quantum chemistry
- Flexible SPC[7] water model
Uses
- Nucleic acids[8]
- Proteins
- Modeling lipid bilayers[9]
- Polyelectrolytes[10]
- Ionic liquids[11][12]
- Thermodynamic properties of liquids[13]
- Chemical force field development[14]
See also
References
External links
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