The existence of a bond isn't likely due to the charges. We don't know how
you set up all of the other parameters though, so it's hard to help.
On Nov 14, 2017 9:48 AM, "Aashish Bhatt" <aashish.ph16221.inst.ac.in> wrote:
> Dear Sir/Ma'am
>
> I have performed glucose dynamics in vacuum using parameter
> (Mulliken,Lowedin,ESP,RESP and 0GA+ROH charges) that i got from orca and
> Gaussian dft optimization of glucose molecule. In gas phase dynamics i have
> found that the anomeric OH group is showing bonding to O(5) atom.
> I am not able to understand the reason behind this binding. I have also
> attached screenshot of glucose molecule.
>
> Regards
> Aashish Bhatt
> PhD Scholar
> INST, Mohali
> India
>
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Received on Tue Nov 14 2017 - 07:30:03 PST
