Abstract Scope |
One of the most stringent limitation of conventional molecular dynamics is the very short timescales that can be simulated, even when massively-parallel resources are leveraged. In contrast, the Parallel Replica Dynamics (ParRep) method allows for an effective parallelization of the problem in the time-domain, potentially allowing for millisecond-long simulations. However, in order use ParRep, one needs to identify long-lived metastable states and estimate of the time required to relax to local equilibrium within each state. Both these problems can be readily addressed on smooth energy landscapes typical of hard materials, but become extremely challenging for complex, soft, systems.
We show how both these problems can be tackled simultaneously using modern data analysis techniques. In this method, states are defined and characterized on-the-fly by analyzing the trajectories produced by the ParRep simulation itself. We demonstrate the new approach through a variety of examples, including obstacle bypassing by dislocation in metals. |