Movatterモバイル変換


[0]ホーム

URL:


Jump to content
WikipediaThe Free Encyclopedia
Search

Ascalaph Designer

From Wikipedia, the free encyclopedia
Ascalaph Designer
Computer rendering of colored space filling molecular diagram of deoxyribonucleic acid (DNA) made with 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; 9 years ago (2015-12-03)
Written inC++
Operating systemWindows
Platformx86
Size138.9 MB
Available inEnglish
TypeMolecular modelling
LicenseGNU GPL and others includingCode Project Open License
Websitewww.biomolecular-modeling.com/Ascalaph

Ascalaph Designer is acomputer program for general purposemolecular modelling for molecular design and simulations. It provides a graphical environment for the common programs of quantum and classical molecular modellingORCA,NWChem,Firefly,CP2K andMDynaMix[1] .[2] Themolecular mechanics calculations cover model building, energy optimizations andmolecular dynamics.Firefly (formerly named PC GAMESS)[3][4][5] covers a wide range ofquantum chemistry methods. Ascalaph Designer isfree and open-source software, released under theGNU General Public License, version 2 (GPLv2).[6]

Key features

[edit]

Uses

[edit]

See also

[edit]

References

[edit]
  1. ^A.P.Lyubartsev, A.Laaksonen (2000). "MDynaMix - A scalable portable parallel MD simulation package for arbitrary molecular mixtures".Computer Physics Communications.128 (3):565–589.Bibcode:2000CoPhC.128..565L.doi:10.1016/S0010-4655(99)00529-9.
  2. ^A.P.Lyubartsev, A.Laaksonen (1998). "Parallel molecular dynamics simulations of biomolecular systems".Applied Parallel Computing Large Scale Scientific and Industrial Problems. Lecture Notes in Computer Science. Vol. 1541. Heidelberg: Springer Berlin. pp. 296–303.doi:10.1007/BFb0095310.ISBN 978-3-540-65414-8.S2CID 26892490.
  3. ^Computational Chemistry, David Young, Wiley-Interscience, 2001. Appendix A. A.2.3 pg 334, GAMESS
  4. ^M.W. Schmidt; et al. (1993). "General Atomic and Molecular Electronic Structure System".J. Comput. Chem.14 (11):1347–1363.doi:10.1002/jcc.540141112.S2CID 3358041.
  5. ^M. S. Gordon and M. W. Schmidt,Advances in electronic structure theory: GAMESS a decade later, inTheory 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. ^"Ascalaph Designer".
  7. ^Toukan K, Rahman A (1985). "Molecular-dynamics study of atomic motions in water".Physical Review B.31 (5):2643–2648.Bibcode:1985PhRvB..31.2643T.doi:10.1103/PhysRevB.31.2643.PMID 9936106.
  8. ^Y. Cheng, N. Korolev & L. Nordenskiöld (2006)."Similarities and differences in interaction of K+ and Na+ with condensed ordered DNA. A molecular dynamics computer simulation study".Nucleic Acids Research.34 (2):686–696.doi:10.1093/nar/gkj434.PMC 1356527.PMID 16449204.
  9. ^C.-J. Högberg; A.M.Nikitin and A.P. Lyubartsev (2008). "Modification of the CHARMM force field for DMPC lipid bilayer".Journal of Computational Chemistry.29 (14):2359–2369.doi:10.1002/jcc.20974.PMID 18512235.S2CID 8599984.
  10. ^A. Vishnyakov & A.V. Neimark (2008). "Specifics of solvation of sulfonated polyelectrolytes in water, dimethylmethylphosphonate, and their mixture: A molecular simulation study".J. Chem. Phys.128 (16): 164902.Bibcode:2008JChPh.128p4902V.doi:10.1063/1.2899327.PMID 18447495.
  11. ^G. Raabe & J. Köhler (2008). "Thermodynamical and structural properties of imidazolium based ionic liquids from molecular simulation".J. Chem. Phys.128 (15): 154509.Bibcode:2008JChPh.128o4509R.doi:10.1063/1.2907332.PMID 18433237.
  12. ^X. Wu; Z. Liu; S. Huang; W. Wang (2005). "Molecular dynamics simulation of room-temperature ionic liquid mixture of [bmim][BF4] and acetonitrile by a refined force field".Phys. Chem. Chem. Phys.7 (14):2771–2779.Bibcode:2005PCCP....7.2771W.doi:10.1039/b504681p.PMID 16189592.
  13. ^T. Kuznetsova & B. Kvamme (2002). "Thermodynamic properties and interfacial tension of a model water–carbon dioxide system".Phys. Chem. Chem. Phys.4 (6):937–941.Bibcode:2002PCCP....4..937K.doi:10.1039/b108726f.
  14. ^A.M. Nikitin & A.P. Lyubartsev (2007). "A new six-siteacetonitrile model for simulations of liquid acetonitril and its aqueous mixture".J. Comput. Chem.28 (12):2020–2026.doi:10.1002/jcc.20721.PMID 17450554.S2CID 5333395.

External links

[edit]
Cheminformatics
Free software
Proprietary
Chemical kinetics
Free software
Proprietary
Molecular modelling
and
visualization
Free software
Proprietary
Molecular docking
Free software
Proprietary
Molecular dynamics
Free software
Proprietary
Quantum chemistry
Free software
Proprietary
Skeletal structure drawing
Free software
Proprietary
Others
Retrieved from "https://en.wikipedia.org/w/index.php?title=Ascalaph_Designer&oldid=1050154179"
Categories:
Hidden category:

[8]ページ先頭

©2009-2025 Movatter.jp