Thanks a lot!
Anna
-------- Original-Nachricht --------
> Datum: Wed, 5 Mar 2008 10:23:19 -0600
> Von: "Junmei Wang" <junmwang.gmail.com>
> An: amber.scripps.edu
> Betreff: Re: AMBER: Atom types/parameters for chromene
> We used CM for non-aromatic double bond when we developed the parm99 force
> field. However, my recommendation is to use gaff for small molecules. You
> can safely use amber protein force fields and gaff together. You can even
> merge two force fields into one parameter file (such as gaff + parm99sb)
> without any conflict. As a matter of fact, gaff inherited all parameters
> when possible from parm99 and parm94.
>
> Best
>
> Junmei
>
> On Wed, Mar 5, 2008 at 3:34 AM, <anna.schrey.gmx.de> wrote:
>
> > Dear all
> >
> > I am parameterising a chromene unit. Antechamber suggests the CM atom
> type
> > for the non aromatic double bond, but I am not sure if this fits,
> epecially
> > because the bond angle parameter is missing.
> >
> > So my question - which atom types are the best to use for the
> non-aromatic
> > sp2 carbons in chromene, styrene, enol ethers, or isolated double bonds,
> and
> > where I can get the parameters?
> >
> > Best regards,
> >
> > Anna
> > --
> > Dr. Anna Katharina Schrey
> > Rungestr. 12
> > D-10179 Berlin
> >
> > GERMANY
> >
> > phone +49(0)30 275 601 92
> > mobile +49(0)174 18 65 323
> >
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--
Dr. Anna Katharina Schrey
Rungestr. 12
D-10179 Berlin
GERMANY
phone +49(0)30 275 601 92
mobile +49(0)174 18 65 323
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Received on Sun Mar 09 2008 - 06:07:13 PDT
