Unless your system has a very unusual electronic structure (e.g.,
carboxyate also attached to the carbon where the NAc is), it should be
ok to use the parameters in the manner you suggest. You will have to
generate charges for the system, tho. Previous posts to this list
have discussed the latter.
On Fri, Oct 30, 2015 at 12:51 AM, yunshi11 . <yunshi09.gmail.com> wrote:
> Hello everyone,
>
> Is there a general way to set force field parameters (including atomic
> charges) to deoxy N-Acetylated derivatives (NHCOCH3 replacing OH)? Perhaps
> this can be done in a similar way as parameters for Galactose vs GalNAc?
>
> Thanks,
> Yun
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--
:-) Lachele
Lachele Foley
CCRC/UGA
Athens, GA USA
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Received on Fri Oct 30 2015 - 19:00:03 PDT
