On Thu, Feb 16, 2023, laura zhang via AMBER wrote:
>
>I am working on a drug molecule which has a B atom. I got the following
>error message when trying to generate forcefield parameters for this
>molecule using antechamber.
GAFF does not support boron. I'm a little surprised that acdoctor did not
make a clear report of that, but it's hard to be sure without seeing your
input file.
You can look into mgdx or parmfit to help generate a force field by hand,
using (probably) some quantum calculations as input. It's certainly worth a
Google search to see if compounds like yours have been fit to simple force
fields before.
....dac
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Received on Thu Feb 16 2023 - 06:30:03 PST
