Semiclassical Molecular Dynamics
I have contributed in the dynamix package in the suite OpenMolcas
Employer
Alcala University (Spain)
Keywords
Surface Hop, Molecular Dynamics.
Date
2011-2015
In this project in collaboration with OpenMolcas, I implemented the Tully surface hopping algorithm to perform semiclassical molecular dynamics and study photoactive proteins. The video shows our modeling of the events following the photon absorption: we see the trajectory of a rhodopsin that “hops” from the excited state to the ground state using a conical intersection.