Python script for ab initio molecular dynamics. Used when writing the paper "What Is the Active Site for the Oxidative Coupling of Methane Catalyzed by MgO? A Metadynamics-Biased Ab Initio Molecular Dynamics Study", J. Phys. Chem. C 2020, 124, 11, 6054-6062, 10.1021/acs.jpcc.9b09959
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script files for ab initio molecular dynamics
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