[gmx-users] grompp error

Justin Lemkul jalemkul at vt.edu
Mon Oct 19 13:30:46 CEST 2015

On 10/18/15 3:15 AM, محمد گره گشا wrote:
> All dears
> we run MD for protein-ligand complex that we take from Autodock. but when
> we 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 any 1 help we to resolve this error pleas?

Look at line 401, identify those atom types, and parametrize the dihedral 
properly.  The error indicates the force field does not support the interaction 
you need.

> we attached LIG.itp

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Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 629
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

jalemkul at outerbanks.umaryland.edu | (410) 706-7441


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