Joint ICTP/SISSA Condensed matter seminar: " New approaches in molecular dynamics: From stochastic thermostats to rare-event sampling "
Starts 15 Apr 2008 12:00
Ends 15 Apr 2008 20:00
Central European Time
Leonardo da Vinci Building Seminar Room
Strada Costiera, 11
I - 34151 Trieste (Italy)
A new molecular-dynamics algorithm for sampling the canonical distribution will be presented .
In this approach the velocities of all the particles are rescaled by a properly chosen random factor.
Its properties will be illustrated for Lennard-Jones and water in the solid and liquid phases.
Next, a method for determining the free-energy dependence on a selected number of order parameters using an adaptive bias will be introduced . This method has metadynamics and canonical sampling as limiting cases and allows for easy and rigorous error control.
Finally, a new technique based on a combination of metadynamics and parallel-tempering will be discussed .
This scheme will be shown to be an affordable method for the computation of free-energy landscapes in biomolecules. The folding of the beta-hairpin in explicit water will then be used to illustrate the power of this technique.
 G. Bussi, D. Donadio and M. Parrinello, J. Chem. Phys. 126, 014101 (2007)
 A. Barducci, G. Bussi and M. Parrinello, Phys. Rev. Lett. 100, 020603 (2008).
 G. Bussi, F. L. Gervasio, A. Laio and M. Parrinello, J. Am. Chem. Soc. 128, 13435 (2006).