paper submitted to JoMC 2014

Some remarks on the extended Gentlest Ascent Dynamics Model

by
    Josep Maria Bofill  email:  jmbofill@ub.edu
    Wolfgang Quapp      email:  quapp@uni-leipzig.de
and Efrem Bernuz 

abstract
The study of molecular systems involves models describing the evolution of
through barriers separating basins of attraction on a high dimensional
It is a challenge problem inherent to a complex molecular system. 
Recently A.Samanta and W.E [J.Chem.Phys. 136, 124104 (2012)]   
have proposed an extended gentlest ascent dynamics where the system should
hop from one saddle point on a potential energy surface to a next saddle 
point. In the present study we do an analysis of this dynamical model using
different two-dimensional potential energy surfaces. 
The extended gentlest ascent dynamics is a model that corresponds 
in its mathematical formulation to a set of first order ordinary
differential equations.  Due to this fact the initial conditions and 
features are also studied to see their effect on the dynamical behavior.