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Azobenzene and its derivatives possess extensive potential applications such as switchable biomaterials and self-assemble devices.To simulate the switching process of many azobenzene derivatives in complex condensed phase,some specific reactive force fields have been proposed.1-3 However,previous studies mostly focused on the reaction coordinate of changing C-N=N-C torsion angle(φ)during the tran/cis switching process.The simultaneous variations of the C-N=N bending angle(θ)and the N=N bond length(r)havent been taken into consideration.Therefore,based on the quantum chemistry calculations,the force fields parameters for the angle bending and bond stretching terms are modified to better describe the trans/cis interconversion of azobenzene derivatives.With such reactive force fields,molecular dynamics simulation can be carried out to study the collective switching behavior for numerous azobenzene derivatives in solution or self assembled monolayer on surface.