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  1. GC-Constrained-PIHMC GC-Constrained-PIHMC Public

    Forked from sxu39/GC-Constrained-PIHMC

    An algorithm for electrochemical PCET simulations in which NQEs are explicitly treated by PIMC combined with a constrained GC-HMC sampling workflow. This is the upload of our initial version. Optim…

    C++