did you look at the leap.log file? For example, you wrote "check GLU" but
GLU was never defined. Leap must have told you there was a problem with
that. Did it give any other warnings or errors?
On Tue, Nov 14, 2017 at 10:14 AM, Aashish Bhatt <aashish.ph16221.inst.ac.in>
wrote:
> 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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> > >
> > >
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> >
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Received on Tue Nov 14 2017 - 07:30:04 PST
