Ascalaph Designer
 Ascalaph Designer renders deoxyribonucleic acid (DNA) | |
| Original author(s) | Alexei Nikitin |
|---|---|
| Developer(s) | Agile Molecule |
| Stable release | 1.8.94
/ 3 December 2015 |
| Written in | GNU GPL and others including Code Project Open License |
| Website | www |
Ascalaph Designer is a
.[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
- 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
- List of software for molecular mechanics modeling
- Molecular design software
- Molecule editor
- Abalone
References
- .
- S2CID 26892490.
- ^ Computational Chemistry, David Young, Wiley-Interscience, 2001. Appendix A. A.2.3 pg 334, GAMESS
- S2CID 3358041.
- ^ 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.
- ^ "Ascalaph Designer".
- PMID 9936106.
- PMID 16449204.
- S2CID 8599984.
- PMID 18447495.
- PMID 18433237.
- PMID 16189592.
- doi:10.1039/b108726f.
- S2CID 5333395.