Thank you Dr. Case. Yes, it seems a CA atom. But when I look at TYR using xLeap, OH is connected with C, not CA. Means, not all C atom in benzene is parametrised as CA. That makes me confused. Why an aromatic carbon can be parametrised as C? Can I use it for my case?
Regards,
bimo
----- Original Message -----
From: "David A. Case" <case_at_scripps.edu>
Date: Mon, 22 Jul 2002 14:06:21 -0700
To: Bimo Ario Tejo <bimo7_at_linuxmail.org>
Subject: Re: C sp2 connected to OS
> On Mon, Jul 22, 2002, Bimo Ario Tejo wrote:
> >
> > I have a benzene ring with O ether attached. This O atom connects the
> > benzene ring with another carbon chain. Can I parameterise it as C-OS?
> > Because CA-OS is not parametrised yet in parm99. Is it really a carbonyl
> > atom?
>
> Sounds like it should be CA-OS to me....C is a carbonyl carbon, CA is an
> aromatic carbon.
>
> ..good luck...dac
>
> --
>
> ==================================================================
> David A. Case | e-mail: case_at_scripps.edu
> Dept. of Molecular Biology, TPC15 | fax: +1-858-784-8896
> The Scripps Research Institute | phone: +1-858-784-9768
> 10550 N. Torrey Pines Rd. | home page:
> La Jolla CA 92037 USA | http://www.scripps.edu/case
> ==================================================================
>
>
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Received on Tue Jul 23 2002 - 01:23:03 PDT
