AMBER Archive (2008)

Subject: Re: AMBER: Atom types/parameters for chromene

From: Junmei Wang (junmwang_at_gmail.com)
Date: Wed Mar 05 2008 - 10:23:19 CST

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_at_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
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