[gmx-users] grompp error

[محمد گره گشا]

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
>