Software VENUS96 | EGI Applications Database

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Applications Database
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Applications Database
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Applications Database
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Applications Database
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Name:VENUS96

Description:This application is a modified version of the VENUS96 program by W.L.Hase (QCPE671). It calculates the trajectory for two reactants (atoms or molecules) by integrating the Hamilton equation in cartesian coordinates. Before the collision the molecules are selected at discrete internal energy states and after the collision a quantization of the internal energy is also enforced on the product molecule. Initial positions and momenta are selected by using a Monte Carlo method. A parallelized version using MPI is also implemented.

Abstract:This application is a modified version of the VENUS96 program by W.L.Hase (QCPE671). It calculates the trajectory for two reactants (atoms or molecules) by integrating the Hamilton equation in cartesian coordinates. Before the collision the molecules are selected at discrete internal energy states and after the collision a quantization of the internal energy is also enforced on the product molecule. Initial positions and momenta are selected by using a Monte Carlo method. A parallelized version using MPI is also implemented.