[gmx-users] constraint error

[Lovika Moudgil]

Thanks for reply Justin . Yes ...I get your point .....


Regards
Lovika


On Sat, May 24, 2014 at 4:57 PM, Justin Lemkul <jalemkul at vt.edu> wrote:

>
>
> On 5/24/14, 4:46 AM, Lovika Moudgil wrote:
>
>> Hi everyone...
>>
>> Can any body help me ...As i have an .itp file in which I have defined
>> constraint and then I am defining this .itp file in my .top file....And
>> with grompp command I got this error . I think I have defined constraints
>> on right place. Than why this error ??Where I need to move constraints
>> ??Please help me to understand this ...
>>
>> Fatal error:
>> [ file gold_bulk.itp, line 16 ]:
>> Atom index (2) in constraints out of bounds (1-1).
>> This probably means that you have inserted topology section "constraints"
>> in a part belonging to a different molecule than you intended to.
>> In that case move the "constraints" section to the right molecule.
>>
>>
> It seems that you have only 1 atom defined in the [moleculetype], but then
> you are defining a constraint involving atom 2, which does not exist.  The
> error is similar to a common mistake involving positions restraints:
>
> http://www.gromacs.org/Documentation/Errors#Atom_index_n_in_position_
> restraints_out_of_bounds
>
> If you need more specific advice, please provide us with the content of
> the problematic topology.
>
> -Justin
>
> --
> ==================================================
>
> Justin A. Lemkul, Ph.D.
> Ruth L. Kirschstein NRSA Postdoctoral Fellow
>
> Department of Pharmaceutical Sciences
> School of Pharmacy
> Health Sciences Facility II, Room 601
> 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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