This application is a modified version of the VENUS96 program by W.L.Hase (QCPE-671). 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 using a Monte Carlo method. A parallelized version using MPI is also implemented.
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TEAM OF COLLABORATORS
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