Molecular dynamics.

Teams primarily involved:


Nowadays, the majority of people developing models, methods and algorithms for molecular dynamics (MD) studies are physicists/chemists. We believe that significant progress can be achieved by ideas coming from the applied mathematics community. The main problem arising in MD simulations is the length and time scales currently reachable, and the characteristic time and length scales of the system. Roughly speaking, the most performant codes can tackle systems with a few million atoms during a microsecond – whereas relevant times scales can be 9 orders of magnitude larger as for biological systems!

Most computations are concerned with long-time simulations of systems, in order to compute thermodynamic integrals (under ergodicity conditions) or to learn about systems’ evolutions. Mathematically, it can be seen as the (long-)time integration of a Hamiltonian dynamic. Therefore, the following issues arise:

Some results have already been obtained in the setting of the ARC Prestissimo. They concern the improvement of convergence rates for thermodynamic integrals.

Recent results focus on sampling issues in MD.

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