I am working on the Parallel Replica (ParRep) algorithm, first introduced by Arthur Voter, further extended by Lelièvre et al. (https://arxiv.org/abs/1404.6191), which relies on the convergence of stochastic processes (e.g. Langevin Dynamics) to a Quasi Stationary Distribution (QSD). My task is to develop a robust, flexible and fast implementation that one can apply to any chemical or biological system.
In November 2017, I have obtained 800,000 CPU-hours on the national OCCIGEN supercomputer, administrated by the CINES : I will use this time for investigating protein-ligand systems using our parRep implementation.