[gmx-users] grompp error
mark.j.abraham at gmail.com
Tue Nov 10 10:38:53 CET 2015
That's happening somewhere outside GROMACS. Talk to your sysadmins.
On Tue, Nov 10, 2015 at 9:17 AM محمد گره گشا <m.gerehgosha at gmail.com>
> All Deadr
> 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
> 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
> > 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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