[gmx-users] Re: topology and coordinate file not matching after grompp

[Justin Lemkul]

On 7/31/13 2:48 PM, chinnu657 wrote:
> I actually have another problem. When doing my grompp for nvt equilibration,
> I egt the error, Topology include file "posre.itp" not found. In my topology
> file I wrote this:
>
> ;Include the force field
> #include "oplsaa.ff/forcefield.itp"
>
>
> ; Include chain topologies
> #include "topol_1AKI.itp"
> #include "topol_2CDS.itp"
>
> ; Include Position restraint file
> #ifdef POSRES
> #include "1AKI_posre.itp"
> #include "2CDS_posre.itp"
> #endif
>
> If the problem is that I need to strictly make it #include "posre.itp", then
> how do I combine the two posre.itp files together?
>

You don't.

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

-Justin

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Justin A. Lemkul, Ph.D.
Postdoctoral Fellow

Department of Pharmaceutical Sciences
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jalemkul at outerbanks.umaryland.edu | (410) 706-7441

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