AMBER Archive (2005)

Subject: Re: AMBER: atom type for -CH=CH-

From: Guanglei Cui (cuigl_at_csb.sunysb.edu)
Date: Fri Jun 10 2005 - 08:56:52 CDT

Hi,

If you try antechamber and gaff force field, it will assign ha to the
sp2 hydrogen and c2 to the sp2 carbon. ha is marked in gaff.dat as H
bonded to aromatic carbon.

Guanglei

Qizhi Cui wrote:
> Hi,
>
> I am dealing with a molecule which has hydrogen attached double bonded
> carbon, -CH=CH-. I wonder what atom type should be for C and H.
> According to the ff94, CM is for any sp2 carbon, double bonded, so the C
> may have CM type. But there is no information for the H. (I also checked
> gaff.dat.)
>
> Thanks for any suggestions!
>
> Qizhi
>
>
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