I have a benzene-furan dimer. The planes of the rings are parallel to each other and are located above each other. I want to shift the furan relative to benzene (benzene is fixed) along the X axis (i.e. parallel displacement). Thus, to build a potential energy surface using a rigid scan. Is it possible to do this, perhaps with the scan function?
I've already built something like this, just making a lot of input files using python. So I'm wondering if it's possible to do this with some kind of internal functions?
(The figure shows the conditional direction of the shift)
Greetings,
I would define the coordinates in a Z-matrix using two dummy/ghost atoms: one along the X vector and one along the Y vector relative to the first dummy. This allows you to vary the distance between the first dummy and the furan while keeping everything else fixed (including angles and dihedral between the rings), giving you the shift you want.
I'm attaching an example of this type of job. Note that I wasn’t meticulous in making the structures perfectly parallel—I simply arranged everything quickly and tested to see if the idea worked (and it does).
Hope this helps.
That is, technically speaking, I can change R with a dummy atom, while fixing A and D inside the furan. It turns out that it is legal to do so.
Oh, thank you very much, it's really helpful)
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