Young's modulus from MD simulation (Gromacs)?

09 May 2022 0 6K Report

I have a coarse-grained model of a surface which is almost planar/flat in 2D. Now, I want to compute some of its mechanical properties to test it. Young's modulus is one of the properties that come to my mind. So, conceptually, is it doable in GROMACS?

I think, I can keep one end of the surface fixed with position restraint, and the other end is linked to a spring, and is pulled at a constant velocity (Steered Molecular Dynamics), and with elongation, I may be able to compute the Young's Modulus. Is it a correct way of doing it, though I don't know its limitations? Any suggestions, if there are other methods available as well. Thanks.

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