Time recovery for a complex process using accelerated dynamics

PAZ SERGIO ALEXIS; E. P. M. LEIVA

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

AMER CHEMICAL SOC

Lugar: Washington; Año: 2015 vol. 11 p. 1725 - 1725

1549-9618

he hyperdynamics method (HD) developed by Voter [J. Chem. Phys. 106 (1996) 11] sets the theoretical basis to construct an accelerated simulation scheme that holds the time scale information. Since HD is based on transition state theory, pseudo-equilibrium condition (PEC) must be satisfied before any system in a trapped state may be accelerated. As the system evolves, many trapped states may appear and the PEC must be assumed in each one to accelerate the escape. However, since the system evolution is a priori unknown, the PEC cannot be permanently assumed as true. Furthermore, the different parameters of the bias function used may need drastic recalibration during this evolution.  To overcome this problems we present a general scheme to switch between HD and conventional molecular dynamics (MD) in an automatic fashion during the simulation. To decide when HD should start and finish, criteria based on the energetic properties of the system are introduced. On the other hand, a very simp