[gmx-users] largest charge group

[Maryam Sadeghi]

Thank you very much Justin.

Just to confirm, in case of longer polymers can I assign 1 monomer/bead to
different charge groups?

Maryam

On Mon, Dec 30, 2019, 5:32 AM Justin Lemkul <jalemkul at vt.edu> wrote:

>
>
> On 12/30/19 2:53 AM, Maryam Sadeghi wrote:
> > Dear All,
> >
> > I have created a coarse-grain (cg) structure of a polymer containing 49
> > beads (the atomistic structure contains 193 atoms), each beads has a zero
> > charge.
> > I have created the .itp file manually, defining the atom types and the
> > bonds  and angles (no dihedrals in my model). When I used GROMAC's grompp
> > command, I get the following error:
> >
> > gmx grompp -f em.mdp -c cg_PCL_box.gro -p topol.top -o em.tpr -maxwarn 1
> >
> > Fatal error:
> > The largest charge group contains 49 atoms. The maximum is 32.
> > For more information and tips for troubleshooting, please check the
> GROMACS
> > website at http://www.gromacs.org/Documentation/Errors
> >
> > Could anyone suggest how I can fix this problem? I will need to do
> > simulations on longer chains as well.
>
> Assign different residues/monomers to different charge groups. Your
> entire polymer is one group, which is not allowed.
>
> -Justin
>
> --
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>
> Justin A. Lemkul, Ph.D.
> Assistant Professor
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