Beyond static structures: Putting forth REMD as a tool to solve problems in computational organic chemistry

Riccardo Petraglia, Adrien Nicolaï, Matthew D. Wodrich, Michele Ceriotti, Clemence Corminboeuf

Abstract: Replica-exchange molecular dynamics (REMD) is combined with density functional tight binding (DFTB) and applied to organic chemical problems. REMD@DFTB permits thorough exploration of the potential e...