[gmx-users] grompp error
محمد گره گشا
m.gerehgosha at gmail.com
Tue Nov 10 09:17:11 CET 2015
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:
Tolerance (Fmax) = 1.00000e+03
Number of steps = 400
can anyone help please?
On Sun, Oct 18, 2015 at 10:36 AM, محمد گره گشا <m.gerehgosha at gmail.com>
> 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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