[gmx-users] Regarding structure

[Dilip H N]

I am sorry......



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On Fri, Mar 24, 2017 at 9:44 AM, Jonathan Saboury <jsabou1 at gmail.com> wrote:

> Please be considerate to others and only post a topic once. Not only does
> multiple posts annoy others but it greatly diminishes your chances of
> receiving help.
>
> I unfortunately do not have the expertize to help you, but I'm sure someone
> will soon.
>
> - Jonathan
>
> On Thu, Mar 23, 2017 at 9:08 PM, Dilip H N <cy16f01.dilip at nitk.edu.in>
> wrote:
>
> > Hello,
> > The glycine .pdb that i have is a non zwitter ionic form, and from this
> if
> > i want to create a topology file from the following command as -
> > gmx pdb2gmx -f gly.pdb -o gly.gro
> > and selected charmm FF i am getting the following msg...
> >
> > Processing chain 1 'A' (10 atoms, 1 residues)
> > Identified residue GLY1 as a starting terminus.
> > Identified residue GLY1 as a ending terminus.
> > 8 out of 8 lines of specbond.dat converted successfully
> > Start terminus GLY-1: GLY-NH3+
> > End terminus GLY-1: COO-
> >
> > It is showing tht glycine as zwitterionic form, But i dnt want it to be
> in
> > zwitterionic form... How can i solve this issue..??
> >
> > --
> > With Best Regards,
> >
> > DILIP.H.N
> > Research Scholar,
> > Department of Chemistry, NITK.
> >
> >
> >
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-- 
With Best Regards,

DILIP.H.N
Research Scholar,
Department of Chemistry, NITK.