Combining Metadynamics and Integrated Tempering Sampling

• DOI: 10.1021/acs.jpclett.8b03005
• Publication Date: 2018-10-24T21:01:05Z
• Authors: Yi Isaac Yang; Haiyang Niu; Michele Parrinello
• Keywords: Metadynamics; Tempering; Parallel tempering

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