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I have a periodic structure with an aromatic group that can interact via hydrogen bonding to another species. I would like to conduct a potential energy scan to determine the energy barrier to rotation with respect to the aromatics angle.

I think I need to run a SCF calculation for each step (ie. 10 degrees) of rotation to then plot my energy barrier.

I am unsure if there is a function in Quantum Espresso or if input files need to be individually prepared. If it is the latter how do I go about changing the rotation of the aromatic species when starting with a CIF?

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  • $\begingroup$ Is it possible to relate the rotation angle to atomic positions? If yes, then it should be easily doable with a bash script or a few liner of pwtk. $\endgroup$
    – Abdul Muhaymin -Free Palestine
    Commented Nov 3, 2023 at 11:03

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I do not think Quantum Espresso has a direct pathway towards such a calculation. However, You can use PLUMED along with Quantum Espresso to achieve the same goal. The advantage of this approach is that you can also generate the free-energy surface from PLUMED itself. The only downside is that you will most probably need to recompile Quantum Espresso and patch it with PLUMED if you decide to go this way.

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