[gmx-users] Invalid order for directive atomtypes-

[Justin Lemkul]

On 9/4/15 1:57 PM, Atila Petrosian wrote:
> Dear gromacs users,
>
> My system contains protein and ligand. I get conf.gro and topol.top for
> protein using pdb2gmx. I used antechamber and acpype for my ligand. I get 2
> files: lig.top and lig.gro.
>
> Since it should be just 1 topology file, I modified lig.top as lig.itp and
> included it in topolo.top file.
>
> Unfortunately, I encountered with following error:
>
> Fatal error:
> Syntax error - File lig.itp, line 3
> Last line read:
> '[ atomtypes ]'
> Invalid order for directive atomtypes
>
> Please find the lig.top and lig.itp and topol.top files in following links:
>
> https://www.dropbox.com/s/spd1a1wtzygzehr/lig.top?dl=0
> https://www.dropbox.com/s/tmwyc6lpa3c7r08/lig.itp?dl=0
> https://www.dropbox.com/s/3gafybenvzes1vf/topol.top?dl=0
>
> How to modify lig.itp file to resolve this problem?
>

http://www.gromacs.org/Documentation/Errors#Invalid_order_for_directive_xxx

-Justin

-- 
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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
http://mackerell.umaryland.edu/~jalemkul

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