Thanks everyone
As Carlos mentioned I am looking for information specific to OLP/HYP
derivation such as what Lachele provided although I have also considered the
RED methodology. I have read the 2008 JCC paper but have not find specific
information about charge derivation for the non carbohydrate residues in
GLYCAM06. Its a huge paper maybe I am missing something!
Lachele please let me know if you get information that throws more light on
this.
Thanks again.
Emmanuel.
On Wed, Feb 24, 2010 at 7:59 AM, Lachele Foley (Lists) <lf.list.gmail.com>wrote:
> Lachele> maybe a glycam person can add info here...
>
> Sorry... was checking stuff. I'm pretty sure that the backbone
> charges were based on ff94 and the rest of the charges were determined
> using the ensemble averaging procedure outlined in the paper below.
> But, I'm checking with the relevant folks now to make sure that's what
> actually happened.
>
> General charge method is in here: JOURNAL OF COMPUTATIONAL CHEMISTRY
> Volume: 29 Issue: 4 Pages: 622-655. 2008
>
>
>
> On Wed, Feb 24, 2010 at 9:28 AM, Carlos Simmerling
> <carlos.simmerling.gmail.com> wrote:
> > i think the question was about how the glycam OLP/HYP charges were
> derived.
> > did they use REDDB?
> > maybe a glycam person can add info here...
> >
> > if it was just about how it has been done in general, the work by Pande
> and
> > others on HYP could be a good place to start, it's been published
> >
> > On Wed, Feb 24, 2010 at 9:20 AM, FyD <fyd.q4md-forcefieldtools.org>
> wrote:
> >
> >> Dear Emmanuel,
> >>
> >> Can someone please point me in the direction if a reference for the
> charge
> >>> derivation protocol employed in getting charges for OLP, HYP in the
> >>> GLYCAM
> >>> forcefield?
> >>>
> >>
> >> You might look at the "F-85" R.E.DD.B. project (among many others) where
> >> you will find references & examples/discussions about charge derivation.
> >>
> >> regards, Francois
> >>
> >>
> >>
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> >>
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> >
>
>
>
> --
> :-) Lachele
> Lachele Foley
> CCRC/UGA
> Athens, GA USA
>
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Received on Wed Feb 24 2010 - 08:00:03 PST
