Ascalaph Designer Explained

Ascalaph Designer
Screenshot Alt:	Computer rendering of colored space filling molecular diagram of deoxyribonucleic acid (DNA) made with Ascalaph Designer
Author:	Alexei Nikitin
Developer:	Agile Molecule
Latest Release Version:	1.8.94
Programming Language:	C++
Operating System:	Windows
Platform:	x86
Size:	138.9 MB
Language:	English
Genre:	Molecular modelling
License:	GNU GPL and others including Code Project Open License

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]

See also

• List of software for molecular mechanics modeling
• Molecular design software
• Molecule editor
• Abalone

External links

• • SourceForge
• Twitter

Notes and References

1. 10.1016/S0010-4655(99)00529-9 . MDynaMix - A scalable portable parallel MD simulation package for arbitrary molecular mixtures . A.P.Lyubartsev, A.Laaksonen . Computer Physics Communications . 128 . 3 . 2000 . 565–589 . 2000CoPhC.128..565L.
2. Book: Applied Parallel Computing Large Scale Scientific and Industrial Problems . Parallel molecular dynamics simulations of biomolecular systems . A.P.Lyubartsev, A.Laaksonen . Lecture Notes in Computer Science . Springer Berlin . Heidelberg . 1541 . 1998 . 296–303 . 978-3-540-65414-8 . 10.1007/BFb0095310. 26892490 .
3. Computational Chemistry, David Young, Wiley-Interscience, 2001. Appendix A. A.2.3 pg 334, GAMESS
4. General Atomic and Molecular Electronic Structure System. 1993. J. Comput. Chem.. 14. 11. 1347–1363. M.W. Schmidt. 10.1002/jcc.540141112. 3358041. etal.
5. 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.
6. Web site: Ascalaph Designer.