Dear Sir
I have perform dynamics each and every case that is different run for
different charge parameter. In every case i am facing same issue.
In last case i have used 0GA and ROH library which is present in amber
GLYCAM library.
On Tue, Nov 14, 2017 at 8:25 PM, Lachele Foley <lf.list.gmail.com> wrote:
> I think the problem is the combination of parameters. That is, the issue
> is: "parameter (Mulliken,Lowedin,ESP,RESP and 0GA+ROH charges) that i got
> from orca".
>
> Force fields are made to work together as a unit. They are also made to
> work with a specific functional form. It is generally a bad idea to
> combine parameters from different places. It can work sometimes, but
> there's no guarantee.
>
> This publication explains force fields, from a carbohydrate-centered point
> of view, for a general scientific audience:
> https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4270206/
>
>
>
> On Tue, Nov 14, 2017 at 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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> > AMBER.ambermd.org
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> >
> >
>
>
> --
> :-) Lachele
> Lachele Foley
> CCRC/UGA
> Athens, GA USA
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>
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Received on Tue Nov 14 2017 - 07:30:02 PST
