Ascalaph Designer
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| Ascalaph Designer | |
|---|---|
 Ascalaph Designer renders deoxyribonucleic acid (DNA) | |
| Original author | Alexei Nikitin |
| Developer | Agile Molecule |
| Stable release | 1.8.94
/ 3 December 2015 |
| Repository |
|
| Written in | C++ |
| Engine | |
| Operating system | Windows |
| Platform | x86 |
| Size | 138.9 MB |
| Available in | English |
| Type | Molecular modelling |
| License | GNU GPL and others including Code Project Open License |
| Website | www |
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]
Key features
[edit | edit source]- 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
[edit | edit source]- 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
[edit | edit source]References
[edit | edit source]- ^ Lua error in Module:Citation/CS1/Configuration at line 2172: attempt to index field '?' (a nil value).
- ^ Lua error in Module:Citation/CS1/Configuration at line 2172: attempt to index field '?' (a nil value).
- ^ Computational Chemistry, David Young, Wiley-Interscience, 2001. Appendix A. A.2.3 pg 334, GAMESS
- ^ Lua error in Module:Citation/CS1/Configuration at line 2172: attempt to index field '?' (a nil value).
- ^ M. S. Gordon and M. W. Schmidt, Advances in electronic structure theory: GAMESS a decade later, in Theory and Applications of Computational Chemistry, the first 40 years, C. E. Dykstra, G. Frenking. K. S. Lim and G. E. Scusaria, Elsevier, Amsterdam, 2005.
- ^ Lua error in Module:Citation/CS1/Configuration at line 2172: attempt to index field '?' (a nil value).
- ^ Lua error in Module:Citation/CS1/Configuration at line 2172: attempt to index field '?' (a nil value).
- ^ Lua error in Module:Citation/CS1/Configuration at line 2172: attempt to index field '?' (a nil value).
- ^ Lua error in Module:Citation/CS1/Configuration at line 2172: attempt to index field '?' (a nil value).
- ^ Lua error in Module:Citation/CS1/Configuration at line 2172: attempt to index field '?' (a nil value).
- ^ Lua error in Module:Citation/CS1/Configuration at line 2172: attempt to index field '?' (a nil value).
- ^ Lua error in Module:Citation/CS1/Configuration at line 2172: attempt to index field '?' (a nil value).
- ^ Lua error in Module:Citation/CS1/Configuration at line 2172: attempt to index field '?' (a nil value).
- ^ Lua error in Module:Citation/CS1/Configuration at line 2172: attempt to index field '?' (a nil value).