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Ascalaph Designer : ウィキペディア英語版 | Ascalaph Designer
Ascalaph Designer is a general purpose molecular modelling package 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. The Firefly/PC GAMESS〔''Computational Chemistry'', David Young, Wiley-Interscience, 2001. Appendix A. A.2.3 pg 334, GAMESS〕〔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.〕 covers a wide range of quantum chemistry methods. Ascalaph Designer is released under the GNU GPL.〔http://sourceforge.net/projects/asc-designer/〕 == Key features ==
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