> 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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--
:-) Lachele
Lachele Foley
CCRC/UGA
Athens, GA USA
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Received on Wed Feb 24 2010 - 07:30:02 PST
