Hi Stephane
There are pyruvates of saccharides such as Mannose Pyruvate, like ManAc
Santo
On Tue, 2 Jul 2019 at 13:28, ABEL Stephane <Stephane.ABEL.cea.fr> wrote:
> hi,
>
> Pyruvates are not carbohydrates. So "I think" that you can use GAFF based
> parameters and not GLYCAM suggested by Pr Case (you mentionned
> carbohydrates in your first questions)
>
> Stéphane
>
> ________________________________________
> De : Kolattukudy P. Santo [santotheophys.gmail.com]
> Envoyé : mardi 2 juillet 2019 19:22
> À : david.case.rutgers.edu; AMBER Mailing List
> Objet : Re: [AMBER] R . E. D
>
> Thank you Prof. Case. In fact I had looked at this. But I didnot find
> library for Pyruvates, ( derivatives of pyruvic acid) which I need to
> simulate.
> Santo
>
> On Tue, 2 Jul 2019 at 13:05, David A Case <david.case.rutgers.edu> wrote:
>
> > On Tue, Jul 02, 2019, Kolattukudy P. Santo wrote:
> >
> > >I am trying to calculate partial charges for polysacharides or MD
> > >simulation.
> >
> > We recommend using the GLYCAM libraries to describe polysaccharides. See
> > section 3.3 of the Reference Manual, or visit glycam.org.
> >
> > ....dac
> >
> >
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> >
>
>
> --
> *Dr. K. P. Santo*
> *Post doctoral Associate *
> *Department of Chemical and Biochemical Engineering*
> *Rutgers, The State University of New Jersey*
> *New Brunswick, New jersey*
> *USA*
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--
*Dr. K. P. Santo*
*Post doctoral Associate *
*Department of Chemical and Biochemical Engineering*
*Rutgers, The State University of New Jersey*
*New Brunswick, New jersey*
*USA*
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Received on Tue Jul 02 2019 - 11:00:02 PDT
