normal Doubt regarding bead-type U

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1 year 1 month ago #9611 by sdutta
Doubt regarding bead-type U was created by sdutta
Hi I have two question.
1. In the example of 2,2'-BITHIOPHENE consideration of U bead needs additional two more atoms in the topology, in principle there are only 6. How to consider this issue?
Please help to figure it out.
2. If I want to consider any such example like biphenyl, is this advisable to take care the Divide and Conquer strategy ?

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1 year 1 month ago #9620 by riccardo
Replied by riccardo on topic Doubt regarding bead-type U
1) The two "extra" beads are virtual dummy sites that are useful to connect the two thiophenes, as described in: onlinelibrary.wiley.com/doi/full/10.1002/adts.202100391 ; The model is here: github.com/ricalessandri/Martini3-small-...itps/opt-poly/2T.itp

2) yes, I'd do something similar also for biphenyl.

Hope this helps.

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