[gmx-users] Error in genrestr

[RINU KHATTRI]

hi
you must be sure that the name given in topology and the file
name(.itp) is same match your syntax used in .mdp file


On Fri, Nov 28, 2014 at 12:56 PM, Priya Das <priyadas001 at gmail.com> wrote:
> Dear All,
>
> I am working with a pentameric protein. I embedded it in DPPC bilayer and
> infalted the bilayer using inflate.gro.
>
> For minimization step i have used position restraints :
>
> genrestr -f opq_new.gro -o strong_posre.itp -fc 100000 100000 100000
>
> and have included the .itp file in all five the topology files generated
> for the protein. But i am getting constant error :
>
>
> *[ file strong_posre.itp, line 1260 ]:Atom index (1256) in
> position_restraints out of bounds (1-1255).*
>
> Please help
> --
> *Let us all join hands to save our " Mother Earth"*
> ------------------------------------------------------------------------
> Regards,
> Priya Das
> Research Scholar
> Dept. of Computational Biology and Bioinformatics,
> University of Kerala
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