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Last modified: August 06, 1999
Molecular Dynamics [Markup] Language (MoDL)

[July 29, 1999] As reported in a communiqué from B. Arun concerning the early results in the MoDL project:

MoDL - Molecular Dynamics Language (pronounced as 'model') is a "new XML application for simulation data from molecular dynamics. Chemical Simulations are an integral part of research in the field of Chemical Engineering/Sciences. The effort involved in making sense of the huge amounts of data that these simulations provide is enormous. We envisage that visualization of this simulation data will be of great assistance in the understanding of chemical systems and provide new insights as well. MoDL provides simple constructs like atom, bond, molecule and TRANSLATE that mark-up the simulation data. To rotate [a molecule] one has ROTATE. One can define atom and molecule types and then use them to build up a chemical compound. Plots can also be drawn in any position in the 3D scene using plot and curve. The MoDL file is converted to the VRML world using a program that uses the Perl XML::Parser module. The visualizations can then be viewed using a VRML plug-in inside a Web browser. More information and examples are provided on the project Web site." The authors have provided a MoDL tutorial and a MoDL XML DTD. Examples in VRML encoding are also supplied. A 'MoDL Authoring Tool' (under development) is available for download; XML::Parser and XML::DOM modules have to be installed for this to work. The project team (Dr. Swami Manohar, Prof. Vijay Chandru, B. Arun, A.D. Ganguly) request comments on the application; they may be sent via email to modl@violet.csa.iisc.ernet.in

[Note: if you'd like to (just possibly) be impressed and have not already surfed to the Web site: look first at the XML encoding for a molecule (e.g., 'Zeolite NaCaA Cage = Zeolite NaCaA with one CH4') and then look at the image on the main page.]

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