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Universal Web interface for quantium chemistry and molecular mechanics packages

A. A. Moskovsky ( moskov-AT-lcc-DOT-chem-DOT-msu-DOT-ru.gif ), A. A. Granovsky, D.A. Firsov, A.V. Nemukhin
Laboratory of Chemical Cybernetics, Chemistry Department, M.V.Lomonosov Moscow State University, 119899 Moscow, Russia.

The software package is being developed, which is designed to provide a uniform interface to several quantum chemistry and molecular mechanics packages. The software should facilitate simultaneous work with a variety of methods, in particular, to study the same molecule with DFT, MP2 and MM methods by using the same interface, as well as a collaborative work of geographically distributed teams. It could be applicable when a remote access to computational resources is provided.

At the moment, the first version is developed, which allows one to run the PC GAMESS package on a remote computer via World Wide Web, with the help of a convenient user input form. The immediate plans include development of the full-fledge web based GUI with the calculation results processing and molecule geometry configuration viewing. The main emphasis of this stage is on the PC GAMESS support. Other quantum chemistry packages will be included as well in the nearest future.

The waterfall methodology is applied during the software development process. At the first step, the requirements are formulated and documented. At the next step, the software design documents are produced to facilitate further effort in development and to provide better software maintainability.