Hyperdynamics

Hyperdynamics#

The hyperdynamics method uses a bias potential which should be zero at transition states and positive in minima in order to accelerate the rate of transitions as noted by Voter [HD_Vot97].

The hyperdynamics time step \(\delta t\) can be obtained from the molecular dynamics simulation time step \(\delta t^b\) multiplied by a boost factor \(e^{\beta \Delta V}\), where \({\Delta V}\) is the bias potential.

There are several possible forms of bias potential. In EON, we have implemented the bond-boost method of Miron and Fichthorn [HD_MF03] where the bias potential is controlled by the maximal (fractional) change in any bond length in the system. This is a good bias potential for systems in which the dynamics is governed by bond breaking and forming events.

You can run a hyperdynamics job by:

  • Setting the bias_potential option.

  • Within a parallel_replica job.

Configuration#

[Hyperdynamics]

References#

[HD_MF03]

Radu A. Miron and Kristen A. Fichthorn. Accelerated molecular dynamics with the bond-boost method. The Journal of Chemical Physics, 119(12):6210–6216, September 2003. doi:10.1063/1.1603722.

[HD_Vot97]

Arthur F. Voter. Hyperdynamics: Accelerated Molecular Dynamics of Infrequent Events. Physical Review Letters, 78(20):3908–3911, May 1997. doi:10.1103/PhysRevLett.78.3908.

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