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I have built a CG (Martini) model of a 2D Nanomaterial. For now, I want to calculate its bending rigidity. As far as I know, the bending modulus can be computed by making the nanomaterial infinite - i.e. cross over the PBC which will allow stretching.

Has anyone done similar work with gromacs? and is my current level of knowledge is correct on making the nanomaterial infinite by adding the bonded terms between the two ends.

Looking forward to some suggestions with regards to this. Thank you.

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  • $\begingroup$ I really don't thing that using PBC will help you as the idea of PBC is not having an infinite material. Maybe you will need to have a very large cell instead. $\endgroup$
    – Camps ♦
    Commented Jun 13, 2022 at 15:29
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    $\begingroup$ You need to set periodic-molecules=yes in mdp file. Have you tried that? $\endgroup$
    – Night Shade
    Commented Jun 13, 2022 at 16:27
  • $\begingroup$ Thanks @NightShade, I have. I am just trying to know, if my current understanding on calculating bending modulus is right/not. $\endgroup$
    – Roshan Shrestha
    Commented Jun 15, 2022 at 7:22
  • $\begingroup$ Did it work Roshan? Please update us! I gave my +1 long ago, but am curious if trying what the commenters advised, lead to an answer to your question. $\endgroup$
    – Nike Dattani - No Free Time
    Commented Feb 6, 2023 at 20:35

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