EGEE-III
NA4 - Application Support
GENERAL INFO
VENUS96 - VENUS96
Domain: Computational Chemistry
Subdomain: Quasi-classical dynamics of reactive collisions
Status: 6
VO: compchem
APPLICATION DESCRIPTION
Abstract:
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.
Website and/or External link:http://
TEAM OF COLLABORATORS
MULTIMEDIA
TERM OF USE      PRIVACY STATEMENT