This is a reactive molecular dynamics code based on PB-NN potentials, in which neural networks are utilized in the off-diagonal elements of the Hamiltonian to mediate the chemical reactions.
This code uses a custom update algorithm to calculate PME forces for the diabatic states in the Hamiltonian matrix. See Supporting Information in McDaniel, Yethiraj JPCB, 2017, 121, 9247-9259.