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The interfacial stiffness for nematic–smectic B (nm–smB) interface in a liquid crystalline (LC) material is calculated using Capillary Wave Theory (CWT) and molecular dynamics simulations. The Gay–Berne (GB) pair potential with parameters κ, κ′, μ, and ν equal to 3, 5, 2, and 1 is used to model the LC material. Using a smart three-step recipe, we have obtained an nm–smB phase coexistence in our simulations where the nm and smB directors are nearly parallel to each other and perpendicular to the interface normal. The density profiles are used to compute the nm–smB coexisting density range, the interfacial width, and its position. The smectic phase is differentiated from the nematic phase by using the local bond order parameter (q6q6), which has helped us to demonstrate that the interface is indeed rough. Finally, the interfacial stiffness of the nm–smB interface is computed by following the CWT analysis and is found to be γ ̃ n m − s m B = 0.398 61 k B T / σ e e 2 = 0.044 29 / σ s s 2 , where σee and σss are the length and diameter of the GB LC particles. [ABSTRACT FROM AUTHOR]