Thank you. I will have a try...
Sent from Windows Mail
From: David A Case<mailto:case.biomaps.rutgers.edu>
Sent: ?Friday?, ?January? ?10?, ?2014 ?3?:?10? ?PM
To: amber.ambermd.org<mailto:amber.ambermd.org>
On Fri, Jan 10, 2014, Mengyuan Zhu wrote:
>
>
> As my molecule has boron atoms, antechamber can not deal with it. How
> can I do? I have generated Gaussian output file with HF/6-31G*basis
> set. Thank you!
Maybe someone else will pipe in here, but as far as I know, there is no
support for boron compounds in Amber. You'll have to do some literature work
to see how feasible it is (depends a lot on the nature of your compound!)
to generate MM parameters. [My memory(!) of boron chemistry is that it is
distinctly odd, with lots of bonds that don't fit the usual 2-electron-bond
picture....]
...good luck...dac
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Received on Fri Jan 10 2014 - 13:00:02 PST
