Combining Metadynamics and Integrated Tempering Sampling.

Abstract

The simulation of rare events is one of the key problems in atomistic simulations. Toward its solution, a plethora of methods have been proposed. Here we combine two such methods: metadynamics and integrated tempering sampling. In metadynamics, the fluctuations of a carefully chosen collective variable are amplified, while in integrated tempering sampling the system is pushed to visit an approximately uniform interval of energies and allows exploring a range of temperatures in a single run. We describe our approach and apply it to the two prototypical systems a SN2 chemical reaction and to the freezing of silica. The combination of metadynamics and integrated tempering sampling leads to a powerful method. In particular in the case of silica we have measured more than 1 order of magnitude acceleration.