I followed the step
tleap -s -f leaprc.GLYCAM_06j-1
GLC = sequence { ROH 0GA }
check GLU
saveoff GLC glc.lib
saveamberpam GLC glc.prmtop glc.inpcrd
savepdb GLC glc.pdb
quit
On Tue, Nov 14, 2017 at 8:33 PM, Carlos Simmerling <
carlos.simmerling.gmail.com> wrote:
> 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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> > http://lists.ambermd.org/mailman/listinfo/amber
> >
> >
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Received on Tue Nov 14 2017 - 07:30:03 PST
