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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Received on Tue Jul 02 2019 - 10:30:03 PDT
