the merge of Jmol and CDK community focuses the open source effort and would have benefits for both communityġ3 Goals for the future Goal 2: add functionalities to the Jmol applet algorithm used in Jmol are of general interest outside Jmol and will be ported to CDK. Java Analysis Studio (JAS) : Java utility classes for data representation.ġ2 Goals for the future Main goal: Port Jmol to the CDK.Ĭode factorization/modularization CDK provides standard containers for chemical entities like atoms and bands. Abinit output files muli dataset support multi frame support(molecular dynamics, optimization) reading of frame energy reading/plotting of band diagram (soon) reading/plotting of phonon dispersion curve and mode animation.ġ1 Noteworthy libraries Chemical Development Kit (CDK) : Java utility classes for ChemoInformatics and Computational Chemistry by Egon Willighagen. step number band diagrams phonon dispersion curves Java appletħ Abinit Features Abinit input files Abinit output files Exports frames as images gif, jpg, ppm, bmp, png,pdf Representation of graphable properties energy vs. Display vectors (velocity, dipole, etc), charges, atomic symbols or atomic indexes during animation. Willighagen Dalton GAMESS Gaussian 90/92/94/96/98 Ghemical Jaguar MDL Molfile MOPAC PDB XYZĥ Features overview 3D representation of molecules and crystalsįast pseudo 3D rendering high quality output with povray rendering java3D / GL4Java rendering Animates the result of simulations Display measurements inter-atomic distances, bond angles and dihedral angles from atomic coordinates as a simulation progresses.Ħ Features Overview Animates the computed vibration modes (not yet available for ABINIT). Howard Many contributors who joined the project by sending patches to make Jmol fit their own needsĤ Features Overview Support many type of files: ABINIT ACES II ADFĬML (Chemical Markup Language) E. Project leader Dan Gezelter (OpenScience project's director) Bradley Smith Egon Willighagen (Actual project leader) Project members Egon Willighagen Fabian Dortu Dan Gezelter Michael T. Jmol is under the terms of the GNU Lesser General Public License (LGPL). Presentation on theme: "Jmol, a java molecular viewer"- Presentation transcript:Ģ Jmol history Jmol was started in 2000 by Dan Gezelter (OpenScience project's director) as a replacement to XMol.
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