[gmx-users] grompp error

[Mark Abraham]

Hi,

That's happening somewhere outside GROMACS. Talk to your sysadmins.

Mark

‪On Tue, Nov 10, 2015 at 9:17 AM ‫محمد گره گشا‬‎ <m.gerehgosha at gmail.com>
wrote:‬

> All Deadr
>
> Hi
>
> we want to run a protein-ligand MD simulation, when we use mdrun (mdrun -s
> em.tpr -nt 4 -o em.trr -c complexpr.gro -e em.edr) we have not any error
> but the run written killed:
>
> Steepest Descents:
> Tolerance (Fmax) = 1.00000e+03
> Number of steps = 400
> Killed
> can anyone help please?
>
> thanks
>
> On Sun, Oct 18, 2015 at 10:36 AM, محمد گره گشا <m.gerehgosha at gmail.com>
> wrote:
>
> > All dears
> >
> >
> > we doing MD by oplsa ff for protein-ligand complex that we take from
> > Autodock. we do this steps to add ligand as a residue at residue
> database,
> > but when run grompp we face this error
> >
> > ERROR 1 [ file LIG.itp, line 401 ]:
> >
> >        No default proper Dih. types
> >
> > Fatal error:
> >
> > There was 1 error in input file(s)
> >
> >
> >
> > can you help we please?
> >
> > so thank you.
> >
> > We attached LIG.itp
> >
> --
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