sorry sir is may mistake i have written check GLC not GLU.
On Tue, Nov 14, 2017 at 8:53 PM, Carlos Simmerling <
carlos.simmerling.gmail.com> wrote:
> 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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Received on Tue Nov 14 2017 - 07:30:05 PST
