On Sun, Jul 13, 2025, Arka Acharyya via AMBER wrote:
>Hope this email finds you well. I am Arka Acharyya, a PhD scholar from IIT
>Indore, India, Department of Chemistry. I am trying to build the force
>parameter for boron in 2-Formylphenylboronic acid by paramfit programme in
>AmberTools22. Initially, I built the molecule using GaussView 6.0. Then,
>Geometry was optimized using b3lyp/6-31g(d). Then I tried to build a mol2
>file using antechamber...
Antchamber cannot deal with boron-containing molecules.
Have you done a good literature search here. Searching on "phenylboronic
acid simulation" finds some old hits, but might help you get started.
https://doi.org/10.1002/jcc.540150308
https://doi.org/10.1039/P29960001861
Also look for just boronate or boronic acid itself, and you may be able to
piece together together aryl substitutents onto that.
I recognize this is not a direct answer to your question. Maybe others can
help as well.
...dac
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Received on Sun Jul 13 2025 - 08:30:02 PDT
