This keeps bouncing though it is a reply...
> Date: Fri, 22 Jul 2005 06:55:49 -0400
> From: "Peter Gannett" <pgannett.hsc.wvu.edu>
> To: <amber.scripps.edu>, <s0344557.sms.ed.ac.uk>
> Subject: Re: AMBER: Modeling of a radical
>
> Lan:
>
> We've developed parameters for nitroxides in amber. See:
>
> Darian, E. and Gannett, P.M. 'Application of Molecular Dynamics to
> Spin-labeled Oligonucleotides', (2005) J. Biomolecular Structure and
> Dynamics, 22:579-594.
>
> Pete
>
> >>> s0344557.sms.ed.ac.uk 7/14/2005 6:46:20 AM >>>
>
> Dear AMBER users,
>
> Is it possible to model a radical with AMBER 7? The unpaired
electron
> is on the
> place of N-O'. How can I represent this when preparing this residue
in
> leap? And
> can I just set the net charge of this residue to zero when
calculating
> the atom
> charge for the structure? Many thanks for any suggestion in advance.
>
> Lan
>
>
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Received on Sat Jul 23 2005 - 15:53:00 PDT
